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

C35H43FN6O7S — CID 177115460

IUPACN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
SMILESCOCC1CN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2cc(N(C)C)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
InChIInChI=1S/C35H43FN6O7S/c1-38(2)31-17-27(30(36)16-28(31)33(43)37-50(46,47)42-21-5-6-22(42)8-7-21)34(44)41-12-11-25-26-10-9-23(15-32(26)49-35(45)29(25)19-41)40-14-13-39(3)24(18-40)20-48-4/h9-10,15-17,21-22,24H,5-8,11-14,18-20H2,1-4H3,(H,37,43)
InChIKeyNUOLRWFGZOZLOI-UHFFFAOYSA-N
MW710.83 g/mol
LogP2.56
Rot. Bonds8

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

N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide (PubChem CID 177115460) has the molecular formula C35H43FN6O7S and a molecular weight of 710.83 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide.

Molecular Properties

Compound NameN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
PubChem CID177115460
Molecular FormulaC35H43FN6O7S
Molecular Weight710.83 g/mol
Exact Mass710.29
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
SMILESCOCC1CN(c2ccc3c4c(c(=O)oc3c2)CN(C(=O)c2cc(N(C)C)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
InChIInChI=1S/C35H43FN6O7S/c1-38(2)31-17-27(30(36)16-28(31)33(43)37-50(46,47)42-21-5-6-22(42)8-7-21)34(44)41-12-11-25-26-10-9-23(15-32(26)49-35(45)29(25)19-41)40-14-13-39(3)24(18-40)20-48-4/h9-10,15-17,21-22,24H,5-8,11-14,18-20H2,1-4H3,(H,37,43)
InChIKeyNUOLRWFGZOZLOI-UHFFFAOYSA-N
XLogP2.56
TPSA135.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.83
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?
The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide (CID 177115460) is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide.
What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?
The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide is COCC1CN(c2ccc3c4c(c(=O)oc3c2)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)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?
The InChIKey is NUOLRWFGZOZLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FN6O7S/c1-38(2)31-17-27(30(36)16-28(31)33(43)37-50(46,47)42-21-5-6-22(42)8-7-21)34(44)41-12-11-25-26-10-9-23(15-32(26)49-35(45)29(25)19-41)40-14-13-39(3)24(18-40)20-48-4/h9-10,15-17,21-22,24H,5-8,11-14,18-20H2,1-4H3,(H,37,43).
What are the key properties of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?
N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide has a molecular weight of 710.83 g/mol, XLogP of 2.56, 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)-2-(dimethylamino)-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 177115460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).