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Chemical ID: 6918027

CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F

Chemical ID:

6918027

Name [?]:

[2-[2-[3-(1H-benzoimidazol-2-yl)propyl-methyl-amino]ethyl]-6-fluoro-1-isopropyl-tetralin-2-yl] 2-methoxyacetate

SMILES [?]:

CC(C)C1c2ccc(cc2CCC1(CCN(C)CCCc3[nH]c4ccccc4n3)OC(=O)COC)F

InChi [?]:

InChI=1/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,3,17,35,25,26,19,24,27,20,7,6,11,12,14,18,15,9,33,2,10,8,5,23,28,21,31,4,13,36,22,29,16,32,34,30/E:(1,2)(5,6)(8,9)(24,25)(31,32)/rA:36cCCCCCCCCCCCCCCCNCCCCCNCCCCCCNOCOCOCF/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s4s12;s13;s14;s15;s16;s16;s18;s19;s20;s21;s22;s23;d24;s25;d26;d23s27;d21s28;s13;s30;d31;s31;s33;s34;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₈FN₃O₃
All Atoms:	74
Heavy Atoms:	36
Chiral Atoms:	3

ZAP Information [?]

Total:	12.8475
Area:	737.661
Solvation:	-5.59406
Coulombic:	-54.2751

Bond Count [?]

All:	39
Single:	31
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	495.629
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	5.1
LogP (Chemaxon):	5.07

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value