N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

C28H27Cl3N4O3 — CID 142725877

About N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (PubChem CID 142725877) has the molecular formula C28H27Cl3N4O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
• PubChem CID: 142725877
• Molecular Formula: C28H27Cl3N4O3
• Molecular Weight: 573.91 g/mol
• Exact Mass: 572.11
• IUPAC Name: N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
• SMILES: CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2cccnc2Cl)cc1
• InChI: InChI=1S/C28H27Cl3N4O3/c1-33(26(36)16-35-23-13-21(29)22(30)14-25(23)38-17-27(35)37)24(15-34-11-2-3-12-34)19-8-6-18(7-9-19)20-5-4-10-32-28(20)31/h4-10,13-14,24H,2-3,11-12,15-17H2,1H3
• InChIKey: QZLIDCRABOOCRZ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

The IUPAC name of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (CID 142725877) is N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

What is the SMILES notation for N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

The canonical SMILES for N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCCC1)c1ccc(-c2cccnc2Cl)cc1.

What is the InChIKey of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

The InChIKey is QZLIDCRABOOCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N4O3/c1-33(26(36)16-35-23-13-21(29)22(30)14-25(23)38-17-27(35)37)24(15-34-11-2-3-12-34)19-8-6-18(7-9-19)20-5-4-10-32-28(20)31/h4-10,13-14,24H,2-3,11-12,15-17H2,1H3.

What are the key properties of N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?

N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide has a molecular weight of 573.91 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 142725877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).