N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

C39H34F2N4O5S2 — CID 161157305

IUPACN-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCOc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5F)sc4-c4sccc43)cc2)c1
InChIInChI=1S/C39H34F2N4O5S2/c1-49-26-18-28(36(42-20-26)44-21-39(22-44)11-14-50-15-12-39)37(47)43-25-7-5-23(6-8-25)38(48)45-13-9-24-17-33(52-34(24)35-31(45)10-16-51-35)32(46)19-27-29(40)3-2-4-30(27)41/h2-8,10,16-18,20H,9,11-15,19,21-22H2,1H3,(H,43,47)
InChIKeyUPLTXDTUQATFOE-UHFFFAOYSA-N
MW740.85 g/mol
LogP7.66
Rot. Bonds8

About N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide

N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (PubChem CID 161157305) has the molecular formula C39H34F2N4O5S2 and a molecular weight of 740.85 g/mol. Its IUPAC name is N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
PubChem CID161157305
Molecular FormulaC39H34F2N4O5S2
Molecular Weight740.85 g/mol
Exact Mass740.19
IUPAC NameN-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide
SMILESCOc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5F)sc4-c4sccc43)cc2)c1
InChIInChI=1S/C39H34F2N4O5S2/c1-49-26-18-28(36(42-20-26)44-21-39(22-44)11-14-50-15-12-39)37(47)43-25-7-5-23(6-8-25)38(48)45-13-9-24-17-33(52-34(24)35-31(45)10-16-51-35)32(46)19-27-29(40)3-2-4-30(27)41/h2-8,10,16-18,20H,9,11-15,19,21-22H2,1H3,(H,43,47)
InChIKeyUPLTXDTUQATFOE-UHFFFAOYSA-N
XLogP7.66
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide (CID 161157305) is N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is COc1cnc(N2CC3(CCOCC3)C2)c(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)Cc5c(F)cccc5F)sc4-c4sccc43)cc2)c1.
What is the InChIKey of N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
The InChIKey is UPLTXDTUQATFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F2N4O5S2/c1-49-26-18-28(36(42-20-26)44-21-39(22-44)11-14-50-15-12-39)37(47)43-25-7-5-23(6-8-25)38(48)45-13-9-24-17-33(52-34(24)35-31(45)10-16-51-35)32(46)19-27-29(40)3-2-4-30(27)41/h2-8,10,16-18,20H,9,11-15,19,21-22H2,1H3,(H,43,47).
What are the key properties of N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide?
N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide has a molecular weight of 740.85 g/mol, XLogP of 7.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[12-[2-(2,6-difluorophenyl)acetyl]-3,13-dithia-7-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7-carbonyl]phenyl]-5-methoxy-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 161157305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).