N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide

C36H44ClFN6O7S — CID 177115530

About N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide

N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide (PubChem CID 177115530) has the molecular formula C36H44ClFN6O7S and a molecular weight of 759.30 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide.

Molecular Properties

• Compound Name: N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide
• PubChem CID: 177115530
• Molecular Formula: C36H44ClFN6O7S
• Molecular Weight: 759.30 g/mol
• Exact Mass: 758.27
• IUPAC Name: N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide
• SMILES: COCC1CN(c2cc(Cl)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(N(C)C)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
• InChI: InChI=1S/C36H44ClFN6O7S/c1-20-30(42-13-12-41(4)23(17-42)19-50-5)16-28(37)32-24-10-11-43(18-27(24)36(47)51-33(20)32)35(46)25-15-31(40(2)3)26(14-29(25)38)34(45)39-52(48,49)44-21-6-7-22(44)9-8-21/h14-16,21-23H,6-13,17-19H2,1-5H3,(H,39,45)
• InChIKey: YOGQUEXQRMJUFH-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 135.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.30
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide?

The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide (CID 177115530) is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide.

What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide?

The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide is COCC1CN(c2cc(Cl)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(N(C)C)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C.

What is the InChIKey of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide?

The InChIKey is YOGQUEXQRMJUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN6O7S/c1-20-30(42-13-12-41(4)23(17-42)19-50-5)16-28(37)32-24-10-11-43(18-27(24)36(47)51-33(20)32)35(46)25-15-31(40(2)3)26(14-29(25)38)34(45)39-52(48,49)44-21-6-7-22(44)9-8-21/h14-16,21-23H,6-13,17-19H2,1-5H3,(H,39,45).

What are the key properties of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide?

N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide has a molecular weight of 759.30 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-4-[10-chloro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-(dimethylamino)-5-fluorobenzamide is sourced from PubChem (CID 177115530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).