(5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

C32H27F2N7O4 — CID 170208586

About (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide

(5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (PubChem CID 170208586) has the molecular formula C32H27F2N7O4 and a molecular weight of 611.61 g/mol. Its IUPAC name is (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

Molecular Properties

• Compound Name: (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
• PubChem CID: 170208586
• Molecular Formula: C32H27F2N7O4
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.21
• IUPAC Name: (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
• SMILES: C[C@@H]1CCn2nc(-c3ccc(N4CC5OCC54)nc3F)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1
• InChI: InChI=1S/C32H27F2N7O4/c1-16-12-13-41-32(45-16)24(27(39-41)19-10-11-23(35-28(19)34)40-14-22-21(40)15-44-22)30(42)38-29-31(43)37-26-18(8-5-9-20(26)33)25(36-29)17-6-3-2-4-7-17/h2-11,16,21-22,29H,12-15H2,1H3,(H,37,43)(H,38,42)/t16-,21?,22?,29-/m1/s1
• InChIKey: OQIVFEFNSFFJAZ-JERIKVDGSA-N
• XLogP: 3.53
• TPSA: 122.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?

The IUPAC name of (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide (CID 170208586) is (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide.

What is the SMILES notation for (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?

The canonical SMILES for (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is C[C@@H]1CCn2nc(-c3ccc(N4CC5OCC54)nc3F)c(C(=O)N[C@H]3N=C(c4ccccc4)c4cccc(F)c4NC3=O)c2O1.

What is the InChIKey of (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?

The InChIKey is OQIVFEFNSFFJAZ-JERIKVDGSA-N. The full InChI is InChI=1S/C32H27F2N7O4/c1-16-12-13-41-32(45-16)24(27(39-41)19-10-11-23(35-28(19)34)40-14-22-21(40)15-44-22)30(42)38-29-31(43)37-26-18(8-5-9-20(26)33)25(36-29)17-6-3-2-4-7-17/h2-11,16,21-22,29H,12-15H2,1H3,(H,37,43)(H,38,42)/t16-,21?,22?,29-/m1/s1.

What are the key properties of (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide?

(5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide has a molecular weight of 611.61 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[2-fluoro-6-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)-3-pyridinyl]-N-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-5-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide is sourced from PubChem (CID 170208586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).