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Chemical ID: 3861756
Chemical ID:
3861756
Name [?]:
N-cyclopentyl-8-(4-fluorophenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
c1ccn2c(c1)nc(c2NC3CCCC3)c4ccc(cc4)F
InChi [?]:
InChI=1/C18H18FN3/c19-14-10-8-13(9-11-14)17-18(20-15-5-1-2-6-15)22-12-4-3-7-16(22)21-17/h3-4,7-12,15,20H,1-2,5-6H2
InChi Info:
AuxInfo=1/0/N:13,14,1,2,12,15,6,17,21,18,20,3,16,19,11,5,8,9,22,10,7,4/E:(1,2)(5,6)(8,9)(10,11)/rA:22nCCCNCCNCCNCCCCCCCCCCCF/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s11s14;s8;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18FN3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44808 |
Area: | 469.621 |
Solvation: | -2.29244 |
Coulombic: | -29.2955 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.354 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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