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]-5-fluoro-2-methoxybenzamide

C35H41ClFN5O8S — CID 177115465

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]-5-fluoro-2-methoxybenzamide

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]-5-fluoro-2-methoxybenzamide (PubChem CID 177115465) has the molecular formula C35H41ClFN5O8S and a molecular weight of 746.26 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]-5-fluoro-2-methoxybenzamide.

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]-5-fluoro-2-methoxybenzamide
• PubChem CID: 177115465
• Molecular Formula: C35H41ClFN5O8S
• Molecular Weight: 746.26 g/mol
• Exact Mass: 745.23
• 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]-5-fluoro-2-methoxybenzamide
• SMILES: COCC1CN(c2cc(Cl)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
• InChI: InChI=1S/C35H41ClFN5O8S/c1-19-29(40-12-11-39(2)22(16-40)18-48-3)15-27(36)31-23-9-10-41(17-26(23)35(45)50-32(19)31)34(44)24-14-30(49-4)25(13-28(24)37)33(43)38-51(46,47)42-20-5-6-21(42)8-7-20/h13-15,20-22H,5-12,16-18H2,1-4H3,(H,38,43)
• InChIKey: URXPYPOPPALADF-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 141.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.26
LogP ≤ 5	3.47
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]-5-fluoro-2-methoxybenzamide?

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]-5-fluoro-2-methoxybenzamide (CID 177115465) 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]-5-fluoro-2-methoxybenzamide.

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]-5-fluoro-2-methoxybenzamide?

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]-5-fluoro-2-methoxybenzamide is COCC1CN(c2cc(Cl)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC)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]-5-fluoro-2-methoxybenzamide?

The InChIKey is URXPYPOPPALADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClFN5O8S/c1-19-29(40-12-11-39(2)22(16-40)18-48-3)15-27(36)31-23-9-10-41(17-26(23)35(45)50-32(19)31)34(44)24-14-30(49-4)25(13-28(24)37)33(43)38-51(46,47)42-20-5-6-21(42)8-7-20/h13-15,20-22H,5-12,16-18H2,1-4H3,(H,38,43).

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]-5-fluoro-2-methoxybenzamide?

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]-5-fluoro-2-methoxybenzamide has a molecular weight of 746.26 g/mol, XLogP of 3.47, 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]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 177115465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).