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Chemical ID: 3927863
Chemical ID:
3927863
Name [?]:
3-azepan-1-ylcarbonyl-10-benzyl-8,8-dimethyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC1(C(=O)N(c2cc(ccc2O1)C(=O)N3CCCCCC3)Cc4ccccc4)C
InChi [?]:
InChI=1/C24H28N2O3/c1-24(2)23(28)26(17-18-10-6-5-7-11-18)20-16-19(12-13-21(20)29-24)22(27)25-14-8-3-4-9-15-25/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,18,19,26,25,27,17,20,24,28,9,10,16,21,7,22,23,8,6,11,13,3,2,15,5,14,4,12/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)/rA:29nCCCONCCCCCCOCONCCCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s2s11;s8;d13;s13;s15;s16;s17;s18;s19;s15s20;s5;s22;s23;d24;s25;d26;d23s27;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2651 |
Area: | 579.628 |
Solvation: | -3.22559 |
Coulombic: | -45.1333 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.491 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.91 |
LogP (Chemaxon): | 3.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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