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

C27H28N8O4 — CID 134461488

About (3S)-3-[[5-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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 134461488) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is (3S)-3-[[5-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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: 134461488
• Molecular Formula: C27H28N8O4
• Molecular Weight: 528.57 g/mol
• Exact Mass: 528.22
• IUPAC Name: (3S)-3-[[5-[1-(2-methoxyethyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
• SMILES: COCCn1cc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)n1
• InChI: InChI=1S/C27H28N8O4/c1-37-14-13-35-17-20(24(33-35)34-11-15-38-16-12-34)26-31-32-27(39-26)30-23-25(36)28-21-10-6-5-9-19(21)22(29-23)18-7-3-2-4-8-18/h2-10,17,23H,11-16H2,1H3,(H,28,36)(H,30,32)/t23-/m1/s1
• InChIKey: CKCZGZQXNXECPS-HSZRJFAPSA-N
• XLogP: 2.64
• TPSA: 131.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.57
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one (CID 134461488) is (3S)-3-[[5-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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-(2-methoxyethyl)-3-morpholin-4-ylpyrazol-4-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one is COCCn1cc(-c2nnc(N[C@H]3N=C(c4ccccc4)c4ccccc4NC3=O)o2)c(N2CCOCC2)n1.

What is the InChIKey of (3S)-3-[[5-[1-(2-methoxyethyl)-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 CKCZGZQXNXECPS-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N8O4/c1-37-14-13-35-17-20(24(33-35)34-11-15-38-16-12-34)26-31-32-27(39-26)30-23-25(36)28-21-10-6-5-9-19(21)22(29-23)18-7-3-2-4-8-18/h2-10,17,23H,11-16H2,1H3,(H,28,36)(H,30,32)/t23-/m1/s1.

What are the key properties of (3S)-3-[[5-[1-(2-methoxyethyl)-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-(2-methoxyethyl)-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 528.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-[1-(2-methoxyethyl)-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 134461488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).