N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide

C24H22ClN3O — CID 135202761

IUPACN-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide
SMILESO=C(NCc1ccccc1)C1C=CC(Nc2nccc3ccc(Cl)cc23)=CCC1
InChIInChI=1S/C24H22ClN3O/c25-20-11-9-18-13-14-26-23(22(18)15-20)28-21-8-4-7-19(10-12-21)24(29)27-16-17-5-2-1-3-6-17/h1-3,5-6,8-15,19H,4,7,16H2,(H,26,28)(H,27,29)
InChIKeyJOIXEBGTOKJFIA-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.47
Rot. Bonds5

About N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide

N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide (PubChem CID 135202761) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide
PubChem CID135202761
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC NameN-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide
SMILESO=C(NCc1ccccc1)C1C=CC(Nc2nccc3ccc(Cl)cc23)=CCC1
InChIInChI=1S/C24H22ClN3O/c25-20-11-9-18-13-14-26-23(22(18)15-20)28-21-8-4-7-19(10-12-21)24(29)27-16-17-5-2-1-3-6-17/h1-3,5-6,8-15,19H,4,7,16H2,(H,26,28)(H,27,29)
InChIKeyJOIXEBGTOKJFIA-UHFFFAOYSA-N
XLogP5.47
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(7-chloroisoquinolin-1-yl)amino]-N-(pyridin-4-ylmethyl)pyridine-2-carboxamide
CID 135186660
1-benzyl-3-(4-chloro-2-pyridinyl)urea
CID 108871348
N-benzylcyclohex-2-ene-1-carboxamide
CID 134888481
(3S,4R)-N-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxamide
CID 46215955
1-benzyl-3-[3-[(3-chlorophenyl)methoxy]-2-pyridinyl]urea
CID 72545413
N-(3-chlorophenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 56587846
1-(6-chloroquinolin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356365
1-N,4-N-bis(isoquinolin-1-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 167988720
6-[(7-chloroisoquinolin-1-yl)amino]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridine-3-carboxamide
CID 135186822
N-benzyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152955
1-benzyl-3-[(5-chloro-2-fluorophenyl)methyl]urea
CID 110775324
N-benzyl-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43918749

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide?
The IUPAC name of N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide (CID 135202761) is N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide?
The canonical SMILES for N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide is O=C(NCc1ccccc1)C1C=CC(Nc2nccc3ccc(Cl)cc23)=CCC1.
What is the InChIKey of N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide?
The InChIKey is JOIXEBGTOKJFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O/c25-20-11-9-18-13-14-26-23(22(18)15-20)28-21-8-4-7-19(10-12-21)24(29)27-16-17-5-2-1-3-6-17/h1-3,5-6,8-15,19H,4,7,16H2,(H,26,28)(H,27,29).
What are the key properties of N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide?
N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide has a molecular weight of 403.91 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[(7-chloroisoquinolin-1-yl)amino]cyclohepta-2,4-diene-1-carboxamide is sourced from PubChem (CID 135202761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).