N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

C28H31ClN5O4P — CID 146513059

About N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide

N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (PubChem CID 146513059) has the molecular formula C28H31ClN5O4P and a molecular weight of 568.01 g/mol. Its IUPAC name is N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• PubChem CID: 146513059
• Molecular Formula: C28H31ClN5O4P
• Molecular Weight: 568.01 g/mol
• Exact Mass: 567.18
• IUPAC Name: N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(O[C@@H]4CC(=C)OCP4)cc(Cl)c32)C1
• InChI: InChI=1S/C28H31ClN5O4P/c1-4-24(35)33-10-6-5-7-20(15-33)34-26-22(29)13-21(38-25-12-18(3)37-16-39-25)14-23(26)31-28(34)32-27(36)19-8-9-30-17(2)11-19/h4,8-9,11,13-14,20,25,39H,1,3,5-7,10,12,15-16H2,2H3,(H,31,32,36)/t20-,25+/m1/s1
• InChIKey: CBHKACPKVWAIFP-NLFFAJNJSA-N
• XLogP: 5.66
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.01
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The IUPAC name of N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide (CID 146513059) is N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The canonical SMILES for N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C)c3)nc3cc(O[C@@H]4CC(=C)OCP4)cc(Cl)c32)C1.

What is the InChIKey of N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

The InChIKey is CBHKACPKVWAIFP-NLFFAJNJSA-N. The full InChI is InChI=1S/C28H31ClN5O4P/c1-4-24(35)33-10-6-5-7-20(15-33)34-26-22(29)13-21(38-25-12-18(3)37-16-39-25)14-23(26)31-28(34)32-27(36)19-8-9-30-17(2)11-19/h4,8-9,11,13-14,20,25,39H,1,3,5-7,10,12,15-16H2,2H3,(H,31,32,36)/t20-,25+/m1/s1.

What are the key properties of N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide?

N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide has a molecular weight of 568.01 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-5-[[(4S)-6-methylidene-1,3-oxaphosphinan-4-yl]oxy]-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-methylpyridine-4-carboxamide is sourced from PubChem (CID 146513059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).