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Chemical ID: 7358874
Chemical ID:
7358874
Name [?]:
N-cycloheptyl-9-isopropyl-3-phenyl-2,8,9-triazabicyclo[4.3.0]nona-1,3,5,7-tetraene-5-carboxamide
SMILES [?]:
CC(C)n1c2c(cn1)c(cc(n2)c3ccccc3)C(=O)NC4CCCCCC4
InChi [?]:
InChI=1/C23H28N4O/c1-16(2)27-22-20(15-24-27)19(14-21(26-22)17-10-6-5-7-11-17)23(28)25-18-12-8-3-4-9-13-18/h5-7,10-11,14-16,18H,3-4,8-9,12-13H2,1-2H3,(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,16,15,17,24,27,14,18,23,28,10,7,2,13,22,9,6,11,5,19,8,21,12,4,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:28nCCCNCCCNCCCNCCCCCCCONCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s4d7;d6;s9;d10;d5s11;s11;s13;d14;s15;d16;d13s17;s9;d19;s19;s21;s22;s23;s24;s25;s26;s22s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H28N4O |
All Atoms: | 56 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6334 |
Area: | 610.355 |
Solvation: | -2.62548 |
Coulombic: | -34.2852 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 376.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.14 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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