N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide

C29H23FN4O4 — CID 3275474

About N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide

N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 3275474) has the molecular formula C29H23FN4O4 and a molecular weight of 510.53 g/mol. Its IUPAC name is N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
• PubChem CID: 3275474
• Molecular Formula: C29H23FN4O4
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1
• InChI: InChI=1S/C29H23FN4O4/c30-21-12-10-19(11-13-21)28-26-9-4-16-31(26)24-7-1-2-8-25(24)33(28)27(35)18-32(22-14-15-22)29(36)20-5-3-6-23(17-20)34(37)38/h1-13,16-17,22,28H,14-15,18H2
• InChIKey: BLMJFWAIHLMXQG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?

The IUPAC name of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide (CID 3275474) is N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide.

What is the SMILES notation for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?

The canonical SMILES for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide is O=C(c1cccc([N+](=O)[O-])c1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1.

What is the InChIKey of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?

The InChIKey is BLMJFWAIHLMXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4/c30-21-12-10-19(11-13-21)28-26-9-4-16-31(26)24-7-1-2-8-25(24)33(28)27(35)18-32(22-14-15-22)29(36)20-5-3-6-23(17-20)34(37)38/h1-13,16-17,22,28H,14-15,18H2.

What are the key properties of N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide?

N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 510.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 3275474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).