(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C21H22N2O3 — CID 95063320

IUPAC(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc(OC)cc3)cc3cccc(c32)O1
InChIInChI=1S/C21H22N2O3/c1-3-16-13-23-18(11-15-5-4-6-19(26-16)20(15)23)21(24)22-12-14-7-9-17(25-2)10-8-14/h4-11,16H,3,12-13H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyHOAGPDLQLDEALY-MRXNPFEDSA-N
MW350.42 g/mol
LogP3.75
Rot. Bonds5

About (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 95063320) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID95063320
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc(OC)cc3)cc3cccc(c32)O1
InChIInChI=1S/C21H22N2O3/c1-3-16-13-23-18(11-15-5-4-6-19(26-16)20(15)23)21(24)22-12-14-7-9-17(25-2)10-8-14/h4-11,16H,3,12-13H2,1-2H3,(H,22,24)/t16-/m1/s1
InChIKeyHOAGPDLQLDEALY-MRXNPFEDSA-N
XLogP3.75
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 95063320) is (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is CC[C@@H]1Cn2c(C(=O)NCc3ccc(OC)cc3)cc3cccc(c32)O1.
What is the InChIKey of (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is HOAGPDLQLDEALY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-16-13-23-18(11-15-5-4-6-19(26-16)20(15)23)21(24)22-12-14-7-9-17(25-2)10-8-14/h4-11,16H,3,12-13H2,1-2H3,(H,22,24)/t16-/m1/s1.
What are the key properties of (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
(10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-ethyl-N-[(4-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 95063320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).