N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C22H21ClN2O3 — CID 21360728

IUPACN-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCC1OC(C)(C)n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cccc1c32
InChIInChI=1S/C22H21ClN2O3/c1-13-16-5-4-6-17-19(16)25(22(2,3)28-13)12-18(20(17)26)21(27)24-11-14-7-9-15(23)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,24,27)
InChIKeyLWCHWLCGJXURRD-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.37
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 21360728) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID21360728
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESCC1OC(C)(C)n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cccc1c32
InChIInChI=1S/C22H21ClN2O3/c1-13-16-5-4-6-17-19(16)25(22(2,3)28-13)12-18(20(17)26)21(27)24-11-14-7-9-15(23)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,24,27)
InChIKeyLWCHWLCGJXURRD-UHFFFAOYSA-N
XLogP4.37
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethyl-N-[(4-methylphenyl)methyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide;ethane
CID 91070900
N-[(4-chlorophenyl)methyl]-7-methyl-4-oxofuro[2,3-b]pyridine-5-carboxamide
CID 22498719
2,3-dimethyl-N-[(4-methylphenyl)methyl]-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide;ethane
CID 91001754
N-[(4-chlorophenyl)methyl]-8-fluoro-6-(3-hydroxyprop-1-enyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 513066
8-chloro-N-[(4-chlorophenyl)methyl]-4-oxo-1H-quinoline-3-carboxamide
CID 10427772
N-[(4-chlorophenyl)methyl]-1-cyclopropyl-6-methyl-4-oxoquinoline-3-carboxamide;ethane
CID 142006209
N-[(4-chlorophenyl)methyl]-2-iodo-7-methyl-4-oxothieno[2,3-b]pyridine-5-carboxamide
CID 10095695
1-acetyl-N-[(4-chlorophenyl)methyl]indole-3-carboxamide
CID 113207852
N-[(4-chlorophenyl)methyl]-2-fluoro-3-methylbenzamide
CID 80718402
6-bromo-N-[(4-chlorophenyl)methyl]-1-methyl-4-oxo-8H-1,7-naphthyridin-8-ide-3-carboxamide;yttrium
CID 59061940
(2S)-N-[(4-chlorophenyl)methyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 99806606
(2R)-N-[(4-chlorophenyl)methyl]-9-hydroxy-2-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide
CID 99806605

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 21360728) is N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is CC1OC(C)(C)n2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c3cccc1c32.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is LWCHWLCGJXURRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-13-16-5-4-6-17-19(16)25(22(2,3)28-13)12-18(20(17)26)21(27)24-11-14-7-9-15(23)10-8-14/h4-10,12-13H,11H2,1-3H3,(H,24,27).
What are the key properties of N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,2,4-trimethyl-10-oxo-3-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 21360728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).