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

C35H41F2N5O8S — CID 177115425

IUPACN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide
SMILESCOCC1CN(c2cc(F)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
InChIInChI=1S/C35H41F2N5O8S/c1-19-29(40-12-11-39(2)22(16-40)18-48-3)15-28(37)31-23-9-10-41(17-26(23)35(45)50-32(19)31)34(44)24-14-30(49-4)25(13-27(24)36)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)
InChIKeyDIVCQMDYCDJRIF-UHFFFAOYSA-N
MW729.80 g/mol
LogP2.95
Rot. Bonds8

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

N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide (PubChem CID 177115425) has the molecular formula C35H41F2N5O8S and a molecular weight of 729.80 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide
PubChem CID177115425
Molecular FormulaC35H41F2N5O8S
Molecular Weight729.80 g/mol
Exact Mass729.26
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide
SMILESCOCC1CN(c2cc(F)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
InChIInChI=1S/C35H41F2N5O8S/c1-19-29(40-12-11-39(2)22(16-40)18-48-3)15-28(37)31-23-9-10-41(17-26(23)35(45)50-32(19)31)34(44)24-14-30(49-4)25(13-27(24)36)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)
InChIKeyDIVCQMDYCDJRIF-UHFFFAOYSA-N
XLogP2.95
TPSA141.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.80
LogP ≤ 52.95
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)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide?
The IUPAC name of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide (CID 177115425) is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide.
What is the SMILES notation for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide?
The canonical SMILES for N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide is COCC1CN(c2cc(F)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)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide?
The InChIKey is DIVCQMDYCDJRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O8S/c1-19-29(40-12-11-39(2)22(16-40)18-48-3)15-28(37)31-23-9-10-41(17-26(23)35(45)50-32(19)31)34(44)24-14-30(49-4)25(13-27(24)36)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)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide?
N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide has a molecular weight of 729.80 g/mol, XLogP of 2.95, 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)-5-fluoro-4-[10-fluoro-8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7-methyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]-2-methoxybenzamide is sourced from PubChem (CID 177115425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).