(3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

C33H36FN3O5 — CID 70325113

About (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (PubChem CID 70325113) has the molecular formula C33H36FN3O5 and a molecular weight of 573.67 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• PubChem CID: 70325113
• Molecular Formula: C33H36FN3O5
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.26
• IUPAC Name: (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide
• SMILES: COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4cc(O)cc(F)c4)c3)C3CC3)cc21
• InChI: InChI=1S/C33H36FN3O5/c1-41-13-3-12-36-30-18-26(8-9-31(30)42-20-32(36)39)37(25-6-7-25)33(40)29-19-35-11-10-28(29)22-5-2-4-21(14-22)23-15-24(34)17-27(38)16-23/h2,4-5,8-9,14-18,25,28-29,35,38H,3,6-7,10-13,19-20H2,1H3/t28-,29+/m1/s1
• InChIKey: GVUPUYHXFZMAKI-WDYNHAJCSA-N
• XLogP: 4.85
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The IUPAC name of (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide (CID 70325113) is (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is COCCCN1C(=O)COc2ccc(N(C(=O)[C@H]3CNCC[C@@H]3c3cccc(-c4cc(O)cc(F)c4)c3)C3CC3)cc21.

What is the InChIKey of (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

The InChIKey is GVUPUYHXFZMAKI-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H36FN3O5/c1-41-13-3-12-36-30-18-26(8-9-31(30)42-20-32(36)39)37(25-6-7-25)33(40)29-19-35-11-10-28(29)22-5-2-4-21(14-22)23-15-24(34)17-27(38)16-23/h2,4-5,8-9,14-18,25,28-29,35,38H,3,6-7,10-13,19-20H2,1H3/t28-,29+/m1/s1.

What are the key properties of (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide?

(3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-N-cyclopropyl-4-[3-(3-fluoro-5-hydroxyphenyl)phenyl]-N-[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]piperidine-3-carboxamide is sourced from PubChem (CID 70325113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).