N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide

C34H32BrF2N6O5S+ — CID 155772748

About N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide

N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide (PubChem CID 155772748) has the molecular formula C34H32BrF2N6O5S+ and a molecular weight of 754.63 g/mol. Its IUPAC name is N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide
• PubChem CID: 155772748
• Molecular Formula: C34H32BrF2N6O5S+
• Molecular Weight: 754.63 g/mol
• Exact Mass: 753.13
• IUPAC Name: N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide
• SMILES: O=C(C[N+]1=NC(C2CC2)C=C1)N[C@H](Cc1cc(F)cc(F)c1)c1nc2cc(Br)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C34H31BrF2N6O5S/c35-23-3-8-28-30(18-23)39-33(43(34(28)45)26-4-6-27(7-5-26)49(46,47)42-11-13-48-14-12-42)31(17-21-15-24(36)19-25(37)16-21)38-32(44)20-41-10-9-29(40-41)22-1-2-22/h3-10,15-16,18-19,22,29,31H,1-2,11-14,17,20H2/p+1/t29?,31-/m1/s1
• InChIKey: ACZNJEJTEXNVQE-ZGVDRVBQSA-O
• XLogP: 4.62
• TPSA: 125.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	754.63
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide?

The IUPAC name of N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide (CID 155772748) is N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide.

What is the SMILES notation for N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide?

The canonical SMILES for N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide is O=C(C[N+]1=NC(C2CC2)C=C1)N[C@H](Cc1cc(F)cc(F)c1)c1nc2cc(Br)ccc2c(=O)n1-c1ccc(S(=O)(=O)N2CCOCC2)cc1.

What is the InChIKey of N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide?

The InChIKey is ACZNJEJTEXNVQE-ZGVDRVBQSA-O. The full InChI is InChI=1S/C34H31BrF2N6O5S/c35-23-3-8-28-30(18-23)39-33(43(34(28)45)26-4-6-27(7-5-26)49(46,47)42-11-13-48-14-12-42)31(17-21-15-24(36)19-25(37)16-21)38-32(44)20-41-10-9-29(40-41)22-1-2-22/h3-10,15-16,18-19,22,29,31H,1-2,11-14,17,20H2/p+1/t29?,31-/m1/s1.

What are the key properties of N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide?

N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide has a molecular weight of 754.63 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[7-bromo-3-(4-morpholin-4-ylsulfonylphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(3-cyclopropyl-3H-pyrazol-1-ium-1-yl)acetamide is sourced from PubChem (CID 155772748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).