(5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide

C31H29FN6O3 — CID 167529041

About (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide

(5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide (PubChem CID 167529041) has the molecular formula C31H29FN6O3 and a molecular weight of 552.61 g/mol. Its IUPAC name is (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide.

Molecular Properties

• Compound Name: (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide
• PubChem CID: 167529041
• Molecular Formula: C31H29FN6O3
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.23
• IUPAC Name: (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide
• SMILES: CC[C@H]1CCCn2nc(-c3ccc(C)nc3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1
• InChI: InChI=1S/C31H29FN6O3/c1-3-21-11-8-16-38-31(41-21)24(26(37-38)20-15-14-18(2)33-17-20)29(39)36-28-30(40)35-27-22(12-7-13-23(27)32)25(34-28)19-9-5-4-6-10-19/h4-7,9-10,12-15,17,21,28H,3,8,11,16H2,1-2H3,(H,35,40)(H,36,39)/t21-,28+/m0/s1
• InChIKey: PNIXHGWVMROGJR-RBTNQOKQSA-N
• XLogP: 4.89
• TPSA: 110.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

The IUPAC name of (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide (CID 167529041) is (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide.

What is the SMILES notation for (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

The canonical SMILES for (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide is CC[C@H]1CCCn2nc(-c3ccc(C)nc3)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1.

What is the InChIKey of (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

The InChIKey is PNIXHGWVMROGJR-RBTNQOKQSA-N. The full InChI is InChI=1S/C31H29FN6O3/c1-3-21-11-8-16-38-31(41-21)24(26(37-38)20-15-14-18(2)33-17-20)29(39)36-28-30(40)35-27-22(12-7-13-23(27)32)25(34-28)19-9-5-4-6-10-19/h4-7,9-10,12-15,17,21,28H,3,8,11,16H2,1-2H3,(H,35,40)(H,36,39)/t21-,28+/m0/s1.

What are the key properties of (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide?

(5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide has a molecular weight of 552.61 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-ethyl-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(6-methyl-3-pyridinyl)-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]oxazepine-3-carboxamide is sourced from PubChem (CID 167529041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).