1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide

C20H20N6O3 — CID 139368184

IUPAC1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCn2c1cccc2=O
InChIInChI=1S/C20H20N6O3/c1-24-16-8-5-9-17(27)26(16)11-10-15(20(24)29)22-19(28)18-21-13-25(23-18)12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyRGURHVUHBCFLPP-HNNXBMFYSA-N
MW392.42 g/mol
LogP0.65
Rot. Bonds4

About 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide

1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 139368184) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID139368184
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCn2c1cccc2=O
InChIInChI=1S/C20H20N6O3/c1-24-16-8-5-9-17(27)26(16)11-10-15(20(24)29)22-19(28)18-21-13-25(23-18)12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H,22,28)/t15-/m0/s1
InChIKeyRGURHVUHBCFLPP-HNNXBMFYSA-N
XLogP0.65
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide (CID 139368184) is 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2ncn(Cc3ccccc3)n2)CCn2c1cccc2=O.
What is the InChIKey of 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RGURHVUHBCFLPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-24-16-8-5-9-17(27)26(16)11-10-15(20(24)29)22-19(28)18-21-13-25(23-18)12-14-6-3-2-4-7-14/h2-9,13,15H,10-12H2,1H3,(H,22,28)/t15-/m0/s1.
What are the key properties of 1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide?
1-benzyl-N-[(3S)-1-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 0.65, 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-methyl-2,7-dioxo-4,5-dihydro-3H-pyrido[1,2-a][1,3]diazepin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 139368184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).