(3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

C28H26N10O3 — CID 145236415

About (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one

(3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 145236415) has the molecular formula C28H26N10O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

• Compound Name: (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• PubChem CID: 145236415
• Molecular Formula: C28H26N10O3
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: O=C1Nc2ccccc2C(C2C=CC=CC2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cccn3)nc2N2CCOCC2)o1
• InChI: InChI=1S/C28H26N10O3/c39-25-23(32-22(18-7-2-1-3-8-18)19-9-4-5-10-21(19)31-25)33-28-36-35-26(41-28)20-17-29-27(38-12-6-11-30-38)34-24(20)37-13-15-40-16-14-37/h1-7,9-12,17-18,23H,8,13-16H2,(H,31,39)(H,33,36)/t18?,23-/m1/s1
• InChIKey: LVWCRSJDNHTSJC-WBPHRXDCSA-N
• XLogP: 2.86
• TPSA: 148.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?

The IUPAC name of (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one (CID 145236415) is (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one.

What is the SMILES notation for (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one?

The canonical SMILES for (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is O=C1Nc2ccccc2C(C2C=CC=CC2)=N[C@@H]1Nc1nnc(-c2cnc(-n3cccn3)nc2N2CCOCC2)o1.

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

The InChIKey is LVWCRSJDNHTSJC-WBPHRXDCSA-N. The full InChI is InChI=1S/C28H26N10O3/c39-25-23(32-22(18-7-2-1-3-8-18)19-9-4-5-10-21(19)31-25)33-28-36-35-26(41-28)20-17-29-27(38-12-6-11-30-38)34-24(20)37-13-15-40-16-14-37/h1-7,9-12,17-18,23H,8,13-16H2,(H,31,39)(H,33,36)/t18?,23-/m1/s1.

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

(3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 550.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-cyclohexa-2,4-dien-1-yl-3-[[5-(4-morpholin-4-yl-2-pyrazol-1-ylpyrimidin-5-yl)-1,3,4-oxadiazol-2-yl]amino]-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 145236415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).