1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide

C21H24FN7O2 — CID 163717514

IUPAC1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(F)c1Cn1cnc(C(=O)N[C@@H]2CCn3c(C)nc(C)c3N(C)C2=O)n1
InChIInChI=1S/C21H24FN7O2/c1-12-6-5-7-16(22)15(12)10-28-11-23-18(26-28)19(30)25-17-8-9-29-14(3)24-13(2)20(29)27(4)21(17)31/h5-7,11,17H,8-10H2,1-4H3,(H,25,30)/t17-/m1/s1
InChIKeyKOQVDLAORTUOPQ-QGZVFWFLSA-N
MW425.47 g/mol
LogP1.75
Rot. Bonds4

About 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 163717514) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID163717514
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Name1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCc1cccc(F)c1Cn1cnc(C(=O)N[C@@H]2CCn3c(C)nc(C)c3N(C)C2=O)n1
InChIInChI=1S/C21H24FN7O2/c1-12-6-5-7-16(22)15(12)10-28-11-23-18(26-28)19(30)25-17-8-9-29-14(3)24-13(2)20(29)27(4)21(17)31/h5-7,11,17H,8-10H2,1-4H3,(H,25,30)/t17-/m1/s1
InChIKeyKOQVDLAORTUOPQ-QGZVFWFLSA-N
XLogP1.75
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2,4-difluorophenyl)methyl]-N-[(6R)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide;1-[(2,4-difluorophenyl)methyl]-N-[(6S)-4-methyl-5-oxo-2-(trifluoromethyl)-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 159602620
N-[(3R)-7-ethyl-1-methyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 139368071
bis(1-benzyl-N-[(6S)-2-(1-hydroxyethyl)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide);methane
CID 157377602
N-[(7S)-2-cyclopropyl-4-methyl-6-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a][1,3]diazocin-7-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 155479890
3-[(6S)-6-[(1-benzyl-1,2,4-triazole-3-carbonyl)amino]-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-2-yl]azetidine-1-carboxylic acid
CID 175813156
5-benzyl-N-[(6R)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide;5-benzyl-N-[(6S)-3,4-dimethyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1H-1,2,4-triazole-3-carboxamide
CID 160726513
N-[(3R)-7-fluoro-5-methyl-8-[(3S)-3-methylpyrrolidin-1-yl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952007
(7S)-7-(2-fluorophenyl)-N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxamide
CID 134607436
1-[(2-fluorophenyl)methyl]-N-(5-methyl-4-oxo-7-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 175079207
N-[(3S)-7-fluoro-8-[(3S)-3-methoxypyrrolidin-1-yl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
CID 168952410
3-[(3S)-3-[[1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carbonyl]amino]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl]propanoic acid
CID 146226045
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[4-methyl-2-(1-methylpyrazol-3-yl)-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1,2,4-triazole-3-carboxamide
CID 155480480

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 163717514) is 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide is Cc1cccc(F)c1Cn1cnc(C(=O)N[C@@H]2CCn3c(C)nc(C)c3N(C)C2=O)n1.
What is the InChIKey of 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is KOQVDLAORTUOPQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-12-6-5-7-16(22)15(12)10-28-11-23-18(26-28)19(30)25-17-8-9-29-14(3)24-13(2)20(29)27(4)21(17)31/h5-7,11,17H,8-10H2,1-4H3,(H,25,30)/t17-/m1/s1.
What are the key properties of 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 425.47 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-6-methylphenyl)methyl]-N-[(3R)-1,7,9-trimethyl-2-oxo-4,5-dihydro-3H-imidazo[1,5-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 163717514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).