11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

C31H33F2N5O4 — CID 163643163

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CCC5CCCCOCC5)cc4c3N(c3ccncc3)C2=O)c1F
InChIInChI=1S/C31H33F2N5O4/c1-40-24-16-25(41-2)27(33)29(26(24)32)37-18-20-17-35-30-23(28(20)38(31(37)39)22-8-11-34-12-9-22)15-21(36-30)7-6-19-5-3-4-13-42-14-10-19/h8-9,11-12,15-17,19H,3-7,10,13-14,18H2,1-2H3,(H,35,36)
InChIKeyIGANCSGDINQCGU-UHFFFAOYSA-N
MW577.63 g/mol
LogP6.67
Rot. Bonds7

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 163643163) has the molecular formula C31H33F2N5O4 and a molecular weight of 577.63 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.

Molecular Properties

Compound Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID163643163
Molecular FormulaC31H33F2N5O4
Molecular Weight577.63 g/mol
Exact Mass577.25
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CCC5CCCCOCC5)cc4c3N(c3ccncc3)C2=O)c1F
InChIInChI=1S/C31H33F2N5O4/c1-40-24-16-25(41-2)27(33)29(26(24)32)37-18-20-17-35-30-23(28(20)38(31(37)39)22-8-11-34-12-9-22)15-21(36-30)7-6-19-5-3-4-13-42-14-10-19/h8-9,11-12,15-17,19H,3-7,10,13-14,18H2,1-2H3,(H,35,36)
InChIKeyIGANCSGDINQCGU-UHFFFAOYSA-N
XLogP6.67
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The IUPAC name of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 163643163) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one.
What is the SMILES notation for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The canonical SMILES for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is COc1cc(OC)c(F)c(N2Cc3cnc4[nH]c(CCC5CCCCOCC5)cc4c3N(c3ccncc3)C2=O)c1F.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is IGANCSGDINQCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N5O4/c1-40-24-16-25(41-2)27(33)29(26(24)32)37-18-20-17-35-30-23(28(20)38(31(37)39)22-8-11-34-12-9-22)15-21(36-30)7-6-19-5-3-4-13-42-14-10-19/h8-9,11-12,15-17,19H,3-7,10,13-14,18H2,1-2H3,(H,35,36).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 577.63 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[2-(oxocan-4-yl)ethyl]-13-pyridin-4-yl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 163643163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).