9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C20H22N2O3 — CID 162792707

IUPAC9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCOc1ccccc1CN1CCC2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C20H22N2O3/c1-24-19-9-5-3-7-16(19)13-21-11-10-17-14-25-20(23)22(17)18-8-4-2-6-15(18)12-21/h2-9,17H,10-14H2,1H3
InChIKeyWHCPXJHYPIOMOC-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.43
Rot. Bonds3

About 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 162792707) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID162792707
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCOc1ccccc1CN1CCC2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C20H22N2O3/c1-24-19-9-5-3-7-16(19)13-21-11-10-17-14-25-20(23)22(17)18-8-4-2-6-15(18)12-21/h2-9,17H,10-14H2,1H3
InChIKeyWHCPXJHYPIOMOC-UHFFFAOYSA-N
XLogP3.43
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

13-methoxy-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 163049253
9-(cyclopropylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162792616
9-[(2-chlorophenyl)methyl]-14-fluoro-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162913479
(6S)-9-acetyl-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529006
13-methoxy-9-[(3-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793117
13-methoxy-9-(pyridin-2-ylmethyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 162793071
(6S)-9-(cyclopropylmethyl)-13-methoxy-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529192
(6S)-9-(3-methylbutanoyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 75529038
(6S)-13-methoxy-9-[[4-(trifluoromethyl)phenyl]methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529218
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-one
CID 23053179
9-(2-phenylmethoxyacetyl)-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
CID 162805953
3-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 74247346

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 162792707) is 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is COc1ccccc1CN1CCC2COC(=O)N2c2ccccc2C1.
What is the InChIKey of 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is WHCPXJHYPIOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-19-9-5-3-7-16(19)13-21-11-10-17-14-25-20(23)22(17)18-8-4-2-6-15(18)12-21/h2-9,17H,10-14H2,1H3.
What are the key properties of 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 338.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 162792707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).