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

C26H31F2N5O3 — CID 72947181

IUPAC11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCC(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C26H31F2N5O3/c1-5-32-8-6-15(7-9-32)10-17-11-18-23-16(13-29-25(18)30-17)14-33(26(34)31(23)2)24-21(27)19(35-3)12-20(36-4)22(24)28/h11-13,15H,5-10,14H2,1-4H3,(H,29,30)
InChIKeyBGKBXKRRVUCFLS-UHFFFAOYSA-N
MW499.56 g/mol
LogP4.71
Rot. Bonds6

About 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (PubChem CID 72947181) has the molecular formula C26H31F2N5O3 and a molecular weight of 499.56 g/mol. Its IUPAC name is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
PubChem CID72947181
Molecular FormulaC26H31F2N5O3
Molecular Weight499.56 g/mol
Exact Mass499.24
IUPAC Name11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one
SMILESCCN1CCC(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1
InChIInChI=1S/C26H31F2N5O3/c1-5-32-8-6-15(7-9-32)10-17-11-18-23-16(13-29-25(18)30-17)14-33(26(34)31(23)2)24-21(27)19(35-3)12-20(36-4)22(24)28/h11-13,15H,5-10,14H2,1-4H3,(H,29,30)
InChIKeyBGKBXKRRVUCFLS-UHFFFAOYSA-N
XLogP4.71
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one (CID 72947181) is 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is CCN1CCC(Cc2cc3c4c(cnc3[nH]2)CN(c2c(F)c(OC)cc(OC)c2F)C(=O)N4C)CC1.
What is the InChIKey of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one?
The InChIKey is BGKBXKRRVUCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N5O3/c1-5-32-8-6-15(7-9-32)10-17-11-18-23-16(13-29-25(18)30-17)14-33(26(34)31(23)2)24-21(27)19(35-3)12-20(36-4)22(24)28/h11-13,15H,5-10,14H2,1-4H3,(H,29,30).
What are the key properties of 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-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-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one has a molecular weight of 499.56 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-difluoro-3,5-dimethoxyphenyl)-4-[(1-ethylpiperidin-4-yl)methyl]-13-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one is sourced from PubChem (CID 72947181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).