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

C21H22N6O3 — CID 139368113

IUPAC1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCc2cn(C)c(=O)cc21
InChIInChI=1S/C21H22N6O3/c1-25-12-15-8-9-16(21(30)26(2)17(15)10-18(25)28)23-20(29)19-22-13-27(24-19)11-14-6-4-3-5-7-14/h3-7,10,12-13,16H,8-9,11H2,1-2H3,(H,23,29)/t16-/m0/s1
InChIKeyQTEBJHSTJPIHIV-INIZCTEOSA-N
MW406.45 g/mol
LogP0.73
Rot. Bonds4

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

1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 139368113) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID139368113
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCc2cn(C)c(=O)cc21
InChIInChI=1S/C21H22N6O3/c1-25-12-15-8-9-16(21(30)26(2)17(15)10-18(25)28)23-20(29)19-22-13-27(24-19)11-14-6-4-3-5-7-14/h3-7,10,12-13,16H,8-9,11H2,1-2H3,(H,23,29)/t16-/m0/s1
InChIKeyQTEBJHSTJPIHIV-INIZCTEOSA-N
XLogP0.73
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10947226, Example 15
CID 139368111
US10947226, Example 9
CID 139368131
US10947226, Example 14
CID 139368132
US10947226, Example 4
CID 139368149
US10947226, Example 19
CID 139368158
US10947226, Example 2
CID 139368171
US10947226, Example 18
CID 139368197
US10947226, Example 6
CID 139368213
US10947226, Example 11
CID 139368216
Method #13
CID 139368223
US10947226, Example 17
CID 139368074
US10947226, Example 16
CID 139368127

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 139368113) is 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCc2cn(C)c(=O)cc21.
What is the InChIKey of 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is QTEBJHSTJPIHIV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-25-12-15-8-9-16(21(30)26(2)17(15)10-18(25)28)23-20(29)19-22-13-27(24-19)11-14-6-4-3-5-7-14/h3-7,10,12-13,16H,8-9,11H2,1-2H3,(H,23,29)/t16-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(3S)-1,7-dimethyl-2,8-dioxo-4,5-dihydro-3H-pyrido[4,3-b]azepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139368113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).