(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C21H21ClN2O3 — CID 95063383

IUPAC(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@H]1Cn2c(C(=O)NCc3ccccc3OC)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C21H21ClN2O3/c1-3-14-12-24-17(10-15-16(22)8-9-19(27-14)20(15)24)21(25)23-11-13-6-4-5-7-18(13)26-2/h4-10,14H,3,11-12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyZXMZSKGJIHMKIX-AWEZNQCLSA-N
MW384.86 g/mol
LogP4.40
Rot. Bonds5

About (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 95063383) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID95063383
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESCC[C@H]1Cn2c(C(=O)NCc3ccccc3OC)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C21H21ClN2O3/c1-3-14-12-24-17(10-15-16(22)8-9-19(27-14)20(15)24)21(25)23-11-13-6-4-5-7-18(13)26-2/h4-10,14H,3,11-12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyZXMZSKGJIHMKIX-AWEZNQCLSA-N
XLogP4.40
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
5-chloro-N-[(2,3-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 20916429
5-chloro-N-[(2,5-dimethoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 20916454
(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
1-(2-ethyl-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 22521712
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(10S)-5-chloro-10-ethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]methanone
CID 95063389
5-chloro-N-[2-(2,5-dimethoxyphenyl)ethyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 20916435
3-chloro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 2713221
3,4-dichloro-N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]benzamide
CID 9246284
2-(3-chloro-4-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110767041
N-[(2-chlorophenyl)methyl]-2-[(2-methoxyphenyl)methylamino]acetamide
CID 108998011
3-chloro-4-methoxy-N-[(2-methoxyphenyl)methyl]benzamide
CID 95970560

Frequently Asked Questions

What is the IUPAC name of (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 95063383) is (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is CC[C@H]1Cn2c(C(=O)NCc3ccccc3OC)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is ZXMZSKGJIHMKIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-3-14-12-24-17(10-15-16(22)8-9-19(27-14)20(15)24)21(25)23-11-13-6-4-5-7-18(13)26-2/h4-10,14H,3,11-12H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
(10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-chloro-10-ethyl-N-[(2-methoxyphenyl)methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 95063383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).