1-[(2-fluorophenyl)methyl]-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

C20H19FN6O3 — CID 139368149

IUPAC1-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n2)CCn2c1cccc2=O
InChIInChI=1S/C20H19FN6O3/c1-25-16-7-4-8-17(28)27(16)10-9-15(20(25)30)23-19(29)18-22-12-26(24-18)11-13-5-2-3-6-14(13)21/h2-8,12,15H,9-11H2,1H3,(H,23,29)/t15-/m0/s1
InChIKeyHQXJOJRPOWOODF-HNNXBMFYSA-N
MW410.41 g/mol
LogP0.79
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 139368149) has the molecular formula C20H19FN6O3 and a molecular weight of 410.41 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 CID139368149
Molecular FormulaC20H19FN6O3
Molecular Weight410.41 g/mol
Exact Mass410.15
IUPAC Name1-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n2)CCn2c1cccc2=O
InChIInChI=1S/C20H19FN6O3/c1-25-16-7-4-8-17(28)27(16)10-9-15(20(25)30)23-19(29)18-22-12-26(24-18)11-13-5-2-3-6-14(13)21/h2-8,12,15H,9-11H2,1H3,(H,23,29)/t15-/m0/s1
InChIKeyHQXJOJRPOWOODF-HNNXBMFYSA-N
XLogP0.79
TPSA102.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 139368149) is 1-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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(Cc3ccccc3F)n2)CCn2c1cccc2=O.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-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 HQXJOJRPOWOODF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19FN6O3/c1-25-16-7-4-8-17(28)27(16)10-9-15(20(25)30)23-19(29)18-22-12-26(24-18)11-13-5-2-3-6-14(13)21/h2-8,12,15H,9-11H2,1H3,(H,23,29)/t15-/m0/s1.
What are the key properties of 1-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-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 410.41 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-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 139368149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).