(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C21H20N2O4 — CID 95063322

IUPAC(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc4c(c3)OCO4)cc3cccc(c32)O1
InChIInChI=1S/C21H20N2O4/c1-2-15-11-23-16(9-14-4-3-5-18(27-15)20(14)23)21(24)22-10-13-6-7-17-19(8-13)26-12-25-17/h3-9,15H,2,10-12H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyQZKNZTYVHTYLEZ-OAHLLOKOSA-N
MW364.40 g/mol
LogP3.47
Rot. Bonds4

About (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 95063322) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID95063322
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCC[C@@H]1Cn2c(C(=O)NCc3ccc4c(c3)OCO4)cc3cccc(c32)O1
InChIInChI=1S/C21H20N2O4/c1-2-15-11-23-16(9-14-4-3-5-18(27-15)20(14)23)21(24)22-10-13-6-7-17-19(8-13)26-12-25-17/h3-9,15H,2,10-12H2,1H3,(H,22,24)/t15-/m1/s1
InChIKeyQZKNZTYVHTYLEZ-OAHLLOKOSA-N
XLogP3.47
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
N-[(4-ethoxyphenyl)methyl]-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 53049730
(10S)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055477
(10R)-5-chloro-10-ethyl-N-[(3-methylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055476
(10R)-5-chloro-10-ethyl-N-[(4-methylsulfanylphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 95055502
N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 20916366
N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 20916361
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-5-(3-methylphenoxy)indole-2-carboxamide
CID 51362396
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanamide
CID 42168328
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298

Frequently Asked Questions

What is the IUPAC name of (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 95063322) is (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-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)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-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)NCc3ccc4c(c3)OCO4)cc3cccc(c32)O1.
What is the InChIKey of (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is QZKNZTYVHTYLEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-2-15-11-23-16(9-14-4-3-5-18(27-15)20(14)23)21(24)22-10-13-6-7-17-19(8-13)26-12-25-17/h3-9,15H,2,10-12H2,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
(10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-N-(1,3-benzodioxol-5-ylmethyl)-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 95063322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).