N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

C19H16F2N6O2 — CID 142416011

IUPACN-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CNc2cccc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C19H16F2N6O2/c20-11-5-2-1-4-10(11)8-15-24-17(27-26-15)19(29)23-14-9-22-13-7-3-6-12(21)16(13)25-18(14)28/h1-7,14,22H,8-9H2,(H,23,29)(H,25,28)(H,24,26,27)/t14-/m0/s1
InChIKeyHIJGYIHXPJOSCT-AWEZNQCLSA-N
MW398.37 g/mol
LogP1.84
Rot. Bonds4

About N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide

N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 142416011) has the molecular formula C19H16F2N6O2 and a molecular weight of 398.37 g/mol. Its IUPAC name is N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID142416011
Molecular FormulaC19H16F2N6O2
Molecular Weight398.37 g/mol
Exact Mass398.13
IUPAC NameN-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
SMILESO=C(N[C@H]1CNc2cccc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2F)n1
InChIInChI=1S/C19H16F2N6O2/c20-11-5-2-1-4-10(11)8-15-24-17(27-26-15)19(29)23-14-9-22-13-7-3-6-12(21)16(13)25-18(14)28/h1-7,14,22H,8-9H2,(H,23,29)(H,25,28)(H,24,26,27)/t14-/m0/s1
InChIKeyHIJGYIHXPJOSCT-AWEZNQCLSA-N
XLogP1.84
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide (CID 142416011) is N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is O=C(N[C@H]1CNc2cccc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2F)n1.
What is the InChIKey of N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is HIJGYIHXPJOSCT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16F2N6O2/c20-11-5-2-1-4-10(11)8-15-24-17(27-26-15)19(29)23-14-9-22-13-7-3-6-12(21)16(13)25-18(14)28/h1-7,14,22H,8-9H2,(H,23,29)(H,25,28)(H,24,26,27)/t14-/m0/s1.
What are the key properties of N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide?
N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 398.37 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6-fluoro-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepin-3-yl]-5-[(2-fluorophenyl)methyl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 142416011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).