(3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C29H24FN9O3 — CID 134461669

About (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461669) has the molecular formula C29H24FN9O3 and a molecular weight of 565.57 g/mol. Its IUPAC name is (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461669
• Molecular Formula: C29H24FN9O3
• Molecular Weight: 565.57 g/mol
• Exact Mass: 565.20
• IUPAC Name: (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(-c3ccc(F)cn3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C29H24FN9O3/c30-19-10-11-23(31-16-19)39-17-21(26(37-39)38-12-14-41-15-13-38)28-35-36-29(42-28)34-25-27(40)32-22-9-5-4-8-20(22)24(33-25)18-6-2-1-3-7-18/h1-11,16-17,25H,12-15H2,(H,32,40)(H,34,36)/t25-/m1/s1
• InChIKey: OABOGHDLVPJOBH-RUZDIDTESA-N
• XLogP: 3.52
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461669) is (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Nc1nnc(-c2cn(-c3ccc(F)cn3)nc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is OABOGHDLVPJOBH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H24FN9O3/c30-19-10-11-23(31-16-19)39-17-21(26(37-39)38-12-14-41-15-13-38)28-35-36-29(42-28)34-25-27(40)32-22-9-5-4-8-20(22)24(33-25)18-6-2-1-3-7-18/h1-11,16-17,25H,12-15H2,(H,32,40)(H,34,36)/t25-/m1/s1.

What are the key properties of (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 565.57 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[1-(5-fluoro-2-pyridinyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).