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

C28H28N8O3 — CID 134461507

About (3S)-3-[[5-(1-cyclobutyl-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-cyclobutyl-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 134461507) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is (3S)-3-[[5-(1-cyclobutyl-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-cyclobutyl-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: 134461507
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: (3S)-3-[[5-(1-cyclobutyl-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(C3CCC3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C28H28N8O3/c37-26-24(30-23(18-7-2-1-3-8-18)20-11-4-5-12-22(20)29-26)31-28-33-32-27(39-28)21-17-36(19-9-6-10-19)34-25(21)35-13-15-38-16-14-35/h1-5,7-8,11-12,17,19,24H,6,9-10,13-16H2,(H,29,37)(H,31,33)/t24-/m1/s1
• InChIKey: PQMIRFQNPHDLQC-XMMPIXPASA-N
• XLogP: 3.72
• TPSA: 122.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(1-cyclobutyl-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-cyclobutyl-3-morpholin-4-ylpyrazol-4-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461507) is (3S)-3-[[5-(1-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C3CCC3)nc2N2CCOCC2)o1.

What is the InChIKey of (3S)-3-[[5-(1-cyclobutyl-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 PQMIRFQNPHDLQC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H28N8O3/c37-26-24(30-23(18-7-2-1-3-8-18)20-11-4-5-12-22(20)29-26)31-28-33-32-27(39-28)21-17-36(19-9-6-10-19)34-25(21)35-13-15-38-16-14-35/h1-5,7-8,11-12,17,19,24H,6,9-10,13-16H2,(H,29,37)(H,31,33)/t24-/m1/s1.

What are the key properties of (3S)-3-[[5-(1-cyclobutyl-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-cyclobutyl-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 524.59 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(1-cyclobutyl-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 134461507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).