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

C32H33N7O3 — CID 134461173

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

(3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461173) has the molecular formula C32H33N7O3 and a molecular weight of 563.66 g/mol. Its IUPAC name is (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461173
• Molecular Formula: C32H33N7O3
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.26
• IUPAC Name: (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-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(-c2ncc(C3CCCCC3)cc2N2CCOCC2)o1
• InChI: InChI=1S/C32H33N7O3/c40-30-29(35-27(22-11-5-2-6-12-22)24-13-7-8-14-25(24)34-30)36-32-38-37-31(42-32)28-26(39-15-17-41-18-16-39)19-23(20-33-28)21-9-3-1-4-10-21/h2,5-8,11-14,19-21,29H,1,3-4,9-10,15-18H2,(H,34,40)(H,36,38)/t29-/m1/s1
• InChIKey: FPZSEXRCUUNAFA-GDLZYMKVSA-N
• XLogP: 5.24
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461173) is (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-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-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-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(-c2ncc(C3CCCCC3)cc2N2CCOCC2)o1.

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

The InChIKey is FPZSEXRCUUNAFA-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H33N7O3/c40-30-29(35-27(22-11-5-2-6-12-22)24-13-7-8-14-25(24)34-30)36-32-38-37-31(42-32)28-26(39-15-17-41-18-16-39)19-23(20-33-28)21-9-3-1-4-10-21/h2,5-8,11-14,19-21,29H,1,3-4,9-10,15-18H2,(H,34,40)(H,36,38)/t29-/m1/s1.

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

(3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 563.66 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(5-cyclohexyl-3-morpholin-4-yl-2-pyridinyl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).