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

C29H25N9O3 — CID 134461704

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

(3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461704) has the molecular formula C29H25N9O3 and a molecular weight of 547.58 g/mol. Its IUPAC name is (3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-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-(3-morpholin-4-yl-1-pyridin-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461704
• Molecular Formula: C29H25N9O3
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.21
• IUPAC Name: (3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-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(-c3ccccn3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C29H25N9O3/c39-27-25(32-24(19-8-2-1-3-9-19)20-10-4-5-11-22(20)31-27)33-29-35-34-28(41-29)21-18-38(23-12-6-7-13-30-23)36-26(21)37-14-16-40-17-15-37/h1-13,18,25H,14-17H2,(H,31,39)(H,33,35)/t25-/m1/s1
• InChIKey: BHENAPHYGLVYDP-RUZDIDTESA-N
• XLogP: 3.38
• TPSA: 135.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-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-(3-morpholin-4-yl-1-pyridin-2-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461704) is (3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-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-(3-morpholin-4-yl-1-pyridin-2-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-(3-morpholin-4-yl-1-pyridin-2-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(-c3ccccn3)nc2N2CCOCC2)o1.

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

The InChIKey is BHENAPHYGLVYDP-RUZDIDTESA-N. The full InChI is InChI=1S/C29H25N9O3/c39-27-25(32-24(19-8-2-1-3-9-19)20-10-4-5-11-22(20)31-27)33-29-35-34-28(41-29)21-18-38(23-12-6-7-13-30-23)36-26(21)37-14-16-40-17-15-37/h1-13,18,25H,14-17H2,(H,31,39)(H,33,35)/t25-/m1/s1.

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

(3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-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 547.58 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(3-morpholin-4-yl-1-pyridin-2-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 134461704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).