(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C29H29Cl2N3O3 — CID 100778040

About (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 100778040) has the molecular formula C29H29Cl2N3O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 100778040
• Molecular Formula: C29H29Cl2N3O3
• Molecular Weight: 538.48 g/mol
• Exact Mass: 537.16
• IUPAC Name: (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1
• InChI: InChI=1S/C29H29Cl2N3O3/c30-23-13-12-21(24(31)15-23)17-33-14-6-9-22(18-33)29(36)34-19-27(37-26-11-5-4-10-25(26)34)28(35)32-16-20-7-2-1-3-8-20/h1-5,7-8,10-13,15,22,27H,6,9,14,16-19H2,(H,32,35)/t22-,27+/m1/s1
• InChIKey: RFLMTZMUAGVJKL-AMGIVPHBSA-N
• XLogP: 5.32
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 100778040) is (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCc1ccccc1)[C@@H]1CN(C(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c2ccccc2O1.

What is the InChIKey of (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is RFLMTZMUAGVJKL-AMGIVPHBSA-N. The full InChI is InChI=1S/C29H29Cl2N3O3/c30-23-13-12-21(24(31)15-23)17-33-14-6-9-22(18-33)29(36)34-19-27(37-26-11-5-4-10-25(26)34)28(35)32-16-20-7-2-1-3-8-20/h1-5,7-8,10-13,15,22,27H,6,9,14,16-19H2,(H,32,35)/t22-,27+/m1/s1.

What are the key properties of (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 538.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-benzyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 100778040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).