N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

C21H21FN6O3 — CID 139368213

IUPACN-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCc2cn(C)c(=O)cc21
InChIInChI=1S/C21H21FN6O3/c1-26-10-14-7-8-16(21(31)27(2)17(14)9-18(26)29)24-20(30)19-23-12-28(25-19)11-13-5-3-4-6-15(13)22/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,24,30)/t16-/m0/s1
InChIKeyWXXUNLCBMHVWMZ-INIZCTEOSA-N
MW424.44 g/mol
LogP0.87
Rot. Bonds4

About N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide

N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 139368213) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID139368213
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC NameN-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCc2cn(C)c(=O)cc21
InChIInChI=1S/C21H21FN6O3/c1-26-10-14-7-8-16(21(31)27(2)17(14)9-18(26)29)24-20(30)19-23-12-28(25-19)11-13-5-3-4-6-15(13)22/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,24,30)/t16-/m0/s1
InChIKeyWXXUNLCBMHVWMZ-INIZCTEOSA-N
XLogP0.87
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-1,7-dimethyl-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 139368213) is N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3F)n2)CCc2cn(C)c(=O)cc21.
What is the InChIKey of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is WXXUNLCBMHVWMZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-26-10-14-7-8-16(21(31)27(2)17(14)9-18(26)29)24-20(30)19-23-12-28(25-19)11-13-5-3-4-6-15(13)22/h3-6,9-10,12,16H,7-8,11H2,1-2H3,(H,24,30)/t16-/m0/s1.
What are the key properties of N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide?
N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 424.44 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1-[(2-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139368213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).