8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C19H13ClF2N2O3 — CID 20907337

IUPAC8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1Cn2cc(C(=O)Nc3cc(F)ccc3F)c(=O)c3c(Cl)ccc(c32)O1
InChIInChI=1S/C19H13ClF2N2O3/c1-9-7-24-8-11(19(26)23-14-6-10(21)2-4-13(14)22)18(25)16-12(20)3-5-15(27-9)17(16)24/h2-6,8-9H,7H2,1H3,(H,23,26)
InChIKeyNDPRFLMLRAWSRA-UHFFFAOYSA-N
MW390.77 g/mol
LogP3.97
Rot. Bonds2

About 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 20907337) has the molecular formula C19H13ClF2N2O3 and a molecular weight of 390.77 g/mol. Its IUPAC name is 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID20907337
Molecular FormulaC19H13ClF2N2O3
Molecular Weight390.77 g/mol
Exact Mass390.06
IUPAC Name8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1Cn2cc(C(=O)Nc3cc(F)ccc3F)c(=O)c3c(Cl)ccc(c32)O1
InChIInChI=1S/C19H13ClF2N2O3/c1-9-7-24-8-11(19(26)23-14-6-10(21)2-4-13(14)22)18(25)16-12(20)3-5-15(27-9)17(16)24/h2-6,8-9H,7H2,1H3,(H,23,26)
InChIKeyNDPRFLMLRAWSRA-UHFFFAOYSA-N
XLogP3.97
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 20907337) is 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CC1Cn2cc(C(=O)Nc3cc(F)ccc3F)c(=O)c3c(Cl)ccc(c32)O1.
What is the InChIKey of 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is NDPRFLMLRAWSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF2N2O3/c1-9-7-24-8-11(19(26)23-14-6-10(21)2-4-13(14)22)18(25)16-12(20)3-5-15(27-9)17(16)24/h2-6,8-9H,7H2,1H3,(H,23,26).
What are the key properties of 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 390.77 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 20907337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).