12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

C35H31FN2O4 — CID 122170203

IUPAC12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1ccc(C2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OCCc1ccc2c(c1)CCO2
InChIInChI=1S/C35H31FN2O4/c1-40-32-11-9-24(18-33(32)42-14-12-22-8-10-31-25(16-22)13-15-41-31)27-19-34(39)37-29-6-3-7-30-35(29)28(27)21-38(30)20-23-4-2-5-26(36)17-23/h2-11,16-18,21,27H,12-15,19-20H2,1H3,(H,37,39)
InChIKeyBJKSNBGTDCAMPH-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.87
Rot. Bonds8

About 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one

12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (PubChem CID 122170203) has the molecular formula C35H31FN2O4 and a molecular weight of 562.64 g/mol. Its IUPAC name is 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.

Molecular Properties

Compound Name12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
PubChem CID122170203
Molecular FormulaC35H31FN2O4
Molecular Weight562.64 g/mol
Exact Mass562.23
IUPAC Name12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one
SMILESCOc1ccc(C2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OCCc1ccc2c(c1)CCO2
InChIInChI=1S/C35H31FN2O4/c1-40-32-11-9-24(18-33(32)42-14-12-22-8-10-31-25(16-22)13-15-41-31)27-19-34(39)37-29-6-3-7-30-35(29)28(27)21-38(30)20-23-4-2-5-26(36)17-23/h2-11,16-18,21,27H,12-15,19-20H2,1H3,(H,37,39)
InChIKeyBJKSNBGTDCAMPH-UHFFFAOYSA-N
XLogP6.87
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The IUPAC name of 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one (CID 122170203) is 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one.
What is the SMILES notation for 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The canonical SMILES for 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is COc1ccc(C2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1OCCc1ccc2c(c1)CCO2.
What is the InChIKey of 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
The InChIKey is BJKSNBGTDCAMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN2O4/c1-40-32-11-9-24(18-33(32)42-14-12-22-8-10-31-25(16-22)13-15-41-31)27-19-34(39)37-29-6-3-7-30-35(29)28(27)21-38(30)20-23-4-2-5-26(36)17-23/h2-11,16-18,21,27H,12-15,19-20H2,1H3,(H,37,39).
What are the key properties of 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one?
12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one has a molecular weight of 562.64 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-4-methoxyphenyl]-3-[(3-fluorophenyl)methyl]-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-one is sourced from PubChem (CID 122170203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).