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

C30H25N7O3 — CID 134461377

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

(3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 134461377) has the molecular formula C30H25N7O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is (3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-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-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 134461377
• Molecular Formula: C30H25N7O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.20
• IUPAC Name: (3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-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(-c2ncc3ccccc3c2N2CCOCC2)o1
• InChI: InChI=1S/C30H25N7O3/c38-28-27(33-24(19-8-2-1-3-9-19)22-12-6-7-13-23(22)32-28)34-30-36-35-29(40-30)25-26(37-14-16-39-17-15-37)21-11-5-4-10-20(21)18-31-25/h1-13,18,27H,14-17H2,(H,32,38)(H,34,36)/t27-/m1/s1
• InChIKey: MRWYWYBQUCFXOO-HHHXNRCGSA-N
• XLogP: 4.35
• TPSA: 117.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-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-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461377) is (3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-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-(4-morpholin-4-ylisoquinolin-3-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-(4-morpholin-4-ylisoquinolin-3-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(-c2ncc3ccccc3c2N2CCOCC2)o1.

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

The InChIKey is MRWYWYBQUCFXOO-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H25N7O3/c38-28-27(33-24(19-8-2-1-3-9-19)22-12-6-7-13-23(22)32-28)34-30-36-35-29(40-30)25-26(37-14-16-39-17-15-37)21-11-5-4-10-20(21)18-31-25/h1-13,18,27H,14-17H2,(H,32,38)(H,34,36)/t27-/m1/s1.

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

(3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 531.58 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(4-morpholin-4-ylisoquinolin-3-yl)-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 134461377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).