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

C38H46FN5O8S — CID 177115438

IUPACN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
SMILESCOCC1CN(c2cc(C)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC3CC3)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
InChIInChI=1S/C38H46FN5O8S/c1-21-15-32(42-14-13-41(3)25(18-42)20-50-4)22(2)35-34(21)27-11-12-43(19-30(27)38(47)52-35)37(46)28-17-33(51-26-9-10-26)29(16-31(28)39)36(45)40-53(48,49)44-23-5-6-24(44)8-7-23/h15-17,23-26H,5-14,18-20H2,1-4H3,(H,40,45)
InChIKeyVFGWAQUKWCESCF-UHFFFAOYSA-N
MW751.88 g/mol
LogP3.66
Rot. Bonds9

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

N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide (PubChem CID 177115438) has the molecular formula C38H46FN5O8S and a molecular weight of 751.88 g/mol. Its IUPAC name is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-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-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
PubChem CID177115438
Molecular FormulaC38H46FN5O8S
Molecular Weight751.88 g/mol
Exact Mass751.31
IUPAC NameN-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide
SMILESCOCC1CN(c2cc(C)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC3CC3)c(C(=O)NS(=O)(=O)N3C5CCC3CC5)cc2F)CC4)CCN1C
InChIInChI=1S/C38H46FN5O8S/c1-21-15-32(42-14-13-41(3)25(18-42)20-50-4)22(2)35-34(21)27-11-12-43(19-30(27)38(47)52-35)37(46)28-17-33(51-26-9-10-26)29(16-31(28)39)36(45)40-53(48,49)44-23-5-6-24(44)8-7-23/h15-17,23-26H,5-14,18-20H2,1-4H3,(H,40,45)
InChIKeyVFGWAQUKWCESCF-UHFFFAOYSA-N
XLogP3.66
TPSA141.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500751.88
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-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-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide (CID 177115438) is N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-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-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-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-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide is COCC1CN(c2cc(C)c3c4c(c(=O)oc3c2C)CN(C(=O)c2cc(OC3CC3)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-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?
The InChIKey is VFGWAQUKWCESCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN5O8S/c1-21-15-32(42-14-13-41(3)25(18-42)20-50-4)22(2)35-34(21)27-11-12-43(19-30(27)38(47)52-35)37(46)28-17-33(51-26-9-10-26)29(16-31(28)39)36(45)40-53(48,49)44-23-5-6-24(44)8-7-23/h15-17,23-26H,5-14,18-20H2,1-4H3,(H,40,45).
What are the key properties of N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide?
N-(7-azabicyclo[2.2.1]heptan-7-ylsulfonyl)-2-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide has a molecular weight of 751.88 g/mol, XLogP of 3.66, 9 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-cyclopropyloxy-5-fluoro-4-[8-[3-(methoxymethyl)-4-methylpiperazin-1-yl]-7,10-dimethyl-5-oxo-2,4-dihydro-1H-chromeno[3,4-c]pyridine-3-carbonyl]benzamide is sourced from PubChem (CID 177115438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).