N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide

C26H26FN3O2 — CID 66639998

IUPACN-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
SMILESO=C(NC1CCCCC1)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C26H26FN3O2/c27-18-12-10-17(11-13-18)26(32)30-15-14-21-20-8-4-5-9-23(20)29-24(21)22(16-30)25(31)28-19-6-2-1-3-7-19/h4-5,8-13,16,19,29H,1-3,6-7,14-15H2,(H,28,31)
InChIKeyDGFDMMFKDYJVGO-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.80
Rot. Bonds3

About N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide

N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide (PubChem CID 66639998) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
PubChem CID66639998
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC NameN-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
SMILESO=C(NC1CCCCC1)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C26H26FN3O2/c27-18-12-10-17(11-13-18)26(32)30-15-14-21-20-8-4-5-9-23(20)29-24(21)22(16-30)25(31)28-19-6-2-1-3-7-19/h4-5,8-13,16,19,29H,1-3,6-7,14-15H2,(H,28,31)
InChIKeyDGFDMMFKDYJVGO-UHFFFAOYSA-N
XLogP4.80
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide
CID 66640339
N-cyclohexyl-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20876900
2,6-dihydro-1H-azepino[4,5-b]indole-3,5-dicarboxylic acid
CID 90862980
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
N-cyclopentyl-1-(4-fluorobenzoyl)-2,3-dihydroindole-4-carboxamide
CID 53160038
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
propan-2-yl 3-(4-chlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640179
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
propan-2-yl 3-(3,4-difluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 58171806
ethyl 3-(4-fluorobenzoyl)-10-phenylmethoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640395
ethyl 3-(4-fluorobenzoyl)-10-methoxy-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640930
N-cyclooctyl-2-[(10R,15S)-10-(4-fluorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95373648

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
The IUPAC name of N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide (CID 66639998) is N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
The canonical SMILES for N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide is O=C(NC1CCCCC1)C1=CN(C(=O)c2ccc(F)cc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
The InChIKey is DGFDMMFKDYJVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c27-18-12-10-17(11-13-18)26(32)30-15-14-21-20-8-4-5-9-23(20)29-24(21)22(16-30)25(31)28-19-6-2-1-3-7-19/h4-5,8-13,16,19,29H,1-3,6-7,14-15H2,(H,28,31).
What are the key properties of N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide?
N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide has a molecular weight of 431.51 g/mol, XLogP of 4.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-(4-fluorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxamide is sourced from PubChem (CID 66639998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).