N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

C23H27ClFN3O3 — CID 71696520

About N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 71696520) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 g/mol. Its IUPAC name is N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
• PubChem CID: 71696520
• Molecular Formula: C23H27ClFN3O3
• Molecular Weight: 447.94 g/mol
• Exact Mass: 447.17
• IUPAC Name: N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
• SMILES: CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cc(F)ccc1Cl
• InChI: InChI=1S/C23H27ClFN3O3/c1-3-19(16-11-15(25)6-7-18(16)24)26-22(29)17-12-20(28-9-10-31-13-21(17)28)23(30)27-8-4-5-14(27)2/h6-7,11-12,14,19H,3-5,8-10,13H2,1-2H3,(H,26,29)/t14-,19+/m0/s1
• InChIKey: PIVRPNIIKCRHBA-IFXJQAMLSA-N
• XLogP: 4.32
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.94
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The IUPAC name of N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (CID 71696520) is N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

What is the SMILES notation for N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The canonical SMILES for N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cc(F)ccc1Cl.

What is the InChIKey of N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

The InChIKey is PIVRPNIIKCRHBA-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c1-3-19(16-11-15(25)6-7-18(16)24)26-22(29)17-12-20(28-9-10-31-13-21(17)28)23(30)27-8-4-5-14(27)2/h6-7,11-12,14,19H,3-5,8-10,13H2,1-2H3,(H,26,29)/t14-,19+/m0/s1.

What are the key properties of N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?

N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 447.94 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2-chloro-5-fluorophenyl)propyl]-6-[(2S)-2-methylpyrrolidine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 71696520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).