(3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

C30H28N6O3 — CID 163857952

About (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 163857952) has the molecular formula C30H28N6O3 and a molecular weight of 520.59 g/mol. Its IUPAC name is (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 163857952
• Molecular Formula: C30H28N6O3
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.22
• IUPAC Name: (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: Cc1ccc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CC3CCC(C2)O3)c1
• InChI: InChI=1S/C30H28N6O3/c1-18-11-14-23(25(15-18)36-16-20-12-13-21(17-36)38-20)29-34-35-30(39-29)33-27-28(37)31-24-10-6-5-9-22(24)26(32-27)19-7-3-2-4-8-19/h2-11,14-15,20-21,27H,12-13,16-17H2,1H3,(H,31,37)(H,33,35)/t20?,21?,27-/m1/s1
• InChIKey: OZZFDSHNEGZVGV-WJLLHHSZSA-N
• XLogP: 4.64
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 163857952) is (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-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-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is Cc1ccc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CC3CCC(C2)O3)c1.

What is the InChIKey of (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

The InChIKey is OZZFDSHNEGZVGV-WJLLHHSZSA-N. The full InChI is InChI=1S/C30H28N6O3/c1-18-11-14-23(25(15-18)36-16-20-12-13-21(17-36)38-20)29-34-35-30(39-29)33-27-28(37)31-24-10-6-5-9-22(24)26(32-27)19-7-3-2-4-8-19/h2-11,14-15,20-21,27H,12-13,16-17H2,1H3,(H,31,37)(H,33,35)/t20?,21?,27-/m1/s1.

What are the key properties of (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one?

(3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 520.59 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[4-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 163857952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).