N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C24H24ClN5O2 — CID 167920117

IUPACN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c2ccccc2C1=O
InChIInChI=1S/C24H24ClN5O2/c1-29-14-19(16-7-4-5-8-17(16)24(29)32)23(31)26-15-10-11-20(25)18(13-15)22-28-27-21-9-3-2-6-12-30(21)22/h4-5,7-8,10-11,13,19H,2-3,6,9,12,14H2,1H3,(H,26,31)
InChIKeyRBTVHHVXBSRNTR-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.13
Rot. Bonds3

About N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 167920117) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID167920117
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC NameN-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c2ccccc2C1=O
InChIInChI=1S/C24H24ClN5O2/c1-29-14-19(16-7-4-5-8-17(16)24(29)32)23(31)26-15-10-11-20(25)18(13-15)22-28-27-21-9-3-2-6-12-30(21)22/h4-5,7-8,10-11,13,19H,2-3,6,9,12,14H2,1H3,(H,26,31)
InChIKeyRBTVHHVXBSRNTR-UHFFFAOYSA-N
XLogP4.13
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 36938860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3,5-dimethylbenzamide
CID 46550097
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-iodobenzamide
CID 36938964
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methylsulfanylbenzamide
CID 112813271
3-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119842812
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 36949984
(2S)-2-amino-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-methylpentanamide;dihydrochloride
CID 119842860
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119842831
2-chloro-N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-5-methylsulfanylbenzamide
CID 46550109
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55555157
N-[(2R)-1-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 36939455
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55554625

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 167920117) is N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)Nc2ccc(Cl)c(-c3nnc4n3CCCCC4)c2)c2ccccc2C1=O.
What is the InChIKey of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is RBTVHHVXBSRNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-29-14-19(16-7-4-5-8-17(16)24(29)32)23(31)26-15-10-11-20(25)18(13-15)22-28-27-21-9-3-2-6-12-30(21)22/h4-5,7-8,10-11,13,19H,2-3,6,9,12,14H2,1H3,(H,26,31).
What are the key properties of N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 167920117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).