12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

C32H26F2N2O2 — CID 135215170

IUPAC12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILESCc1cc2c(c(C)c1CNC(=O)c1ccc3c(c1)C1OC3c3ccc(-c4cccc(F)c4F)cc31)CNC2
InChIInChI=1S/C32H26F2N2O2/c1-16-10-20-13-35-14-27(20)17(2)26(16)15-36-32(37)19-7-9-23-25(12-19)31-24-11-18(6-8-22(24)30(23)38-31)21-4-3-5-28(33)29(21)34/h3-12,30-31,35H,13-15H2,1-2H3,(H,36,37)
InChIKeyXFMMZFIGFSCODG-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.30
Rot. Bonds4

About 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide

12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (PubChem CID 135215170) has the molecular formula C32H26F2N2O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.

Molecular Properties

Compound Name12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
PubChem CID135215170
Molecular FormulaC32H26F2N2O2
Molecular Weight508.57 g/mol
Exact Mass508.20
IUPAC Name12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide
SMILESCc1cc2c(c(C)c1CNC(=O)c1ccc3c(c1)C1OC3c3ccc(-c4cccc(F)c4F)cc31)CNC2
InChIInChI=1S/C32H26F2N2O2/c1-16-10-20-13-35-14-27(20)17(2)26(16)15-36-32(37)19-7-9-23-25(12-19)31-24-11-18(6-8-22(24)30(23)38-31)21-4-3-5-28(33)29(21)34/h3-12,30-31,35H,13-15H2,1-2H3,(H,36,37)
InChIKeyXFMMZFIGFSCODG-UHFFFAOYSA-N
XLogP6.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The IUPAC name of 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide (CID 135215170) is 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide.
What is the SMILES notation for 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The canonical SMILES for 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is Cc1cc2c(c(C)c1CNC(=O)c1ccc3c(c1)C1OC3c3ccc(-c4cccc(F)c4F)cc31)CNC2.
What is the InChIKey of 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
The InChIKey is XFMMZFIGFSCODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N2O2/c1-16-10-20-13-35-14-27(20)17(2)26(16)15-36-32(37)19-7-9-23-25(12-19)31-24-11-18(6-8-22(24)30(23)38-31)21-4-3-5-28(33)29(21)34/h3-12,30-31,35H,13-15H2,1-2H3,(H,36,37).
What are the key properties of 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide?
12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide has a molecular weight of 508.57 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3-difluorophenyl)-N-[(4,6-dimethyl-2,3-dihydro-1H-isoindol-5-yl)methyl]-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxamide is sourced from PubChem (CID 135215170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).