N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

C28H21N5O4 — CID 67780704

About N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (PubChem CID 67780704) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
• PubChem CID: 67780704
• Molecular Formula: C28H21N5O4
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.16
• IUPAC Name: N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
• SMILES: O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2cc(=O)[nH]o2)C1=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C28H21N5O4/c34-24-15-19(37-32-24)16-33-23-13-7-5-11-20(23)25(17-8-2-1-3-9-17)30-26(28(33)36)31-27(35)22-14-18-10-4-6-12-21(18)29-22/h1-15,26,29H,16H2,(H,31,35)(H,32,34)/t26-/m1/s1
• InChIKey: AOJPLEGMCCQGAQ-AREMUKBSSA-N
• XLogP: 3.59
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide (CID 67780704) is N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2N(Cc2cc(=O)[nH]o2)C1=O)c1cc2ccccc2[nH]1.

What is the InChIKey of N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

The InChIKey is AOJPLEGMCCQGAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H21N5O4/c34-24-15-19(37-32-24)16-33-23-13-7-5-11-20(23)25(17-8-2-1-3-9-17)30-26(28(33)36)31-27(35)22-14-18-10-4-6-12-21(18)29-22/h1-15,26,29H,16H2,(H,31,35)(H,32,34)/t26-/m1/s1.

What are the key properties of N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide?

N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide has a molecular weight of 491.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2-oxo-1-[(3-oxo-1,2-oxazol-5-yl)methyl]-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 67780704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).