8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C22H21ClN2O3 — CID 20907334

IUPAC8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1Cn2cc(C(=O)Nc3ccc(C(C)C)cc3)c(=O)c3c(Cl)ccc(c32)O1
InChIInChI=1S/C22H21ClN2O3/c1-12(2)14-4-6-15(7-5-14)24-22(27)16-11-25-10-13(3)28-18-9-8-17(23)19(20(18)25)21(16)26/h4-9,11-13H,10H2,1-3H3,(H,24,27)
InChIKeyAZRRCJCTRHHNNY-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.81
Rot. Bonds3

About 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 20907334) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

Compound Name8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
PubChem CID20907334
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
SMILESCC1Cn2cc(C(=O)Nc3ccc(C(C)C)cc3)c(=O)c3c(Cl)ccc(c32)O1
InChIInChI=1S/C22H21ClN2O3/c1-12(2)14-4-6-15(7-5-14)24-22(27)16-11-25-10-13(3)28-18-9-8-17(23)19(20(18)25)21(16)26/h4-9,11-13H,10H2,1-3H3,(H,24,27)
InChIKeyAZRRCJCTRHHNNY-UHFFFAOYSA-N
XLogP4.81
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 ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-N-(2,5-difluorophenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907337
methyl 3-[[(3S)-8-chloro-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carbonyl]amino]thiophene-2-carboxylate
CID 92705519
(3R)-8-chloro-N-(2,5-diethoxyphenyl)-3-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 92705528
2-methyl-N-(4-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 110467120
(7R)-7-methyl-2,5-dioxo-N-(4-propan-2-ylphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxamide
CID 95554626
4-propan-2-yl-N-(4-propan-2-ylphenyl)benzamide
CID 1406437
2-chloro-5-(4-methylpiperazin-1-yl)sulfonyl-N-(4-propan-2-ylphenyl)benzamide
CID 99969341
1-N,3-N,5-N-tris(4-propan-2-ylphenyl)benzene-1,3,5-tricarboxamide
CID 67992142
6-ethoxy-1-methyl-4-oxo-N-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 30133888
1-ethyl-6-methoxy-4-oxo-N-(4-propan-2-ylphenyl)quinoline-3-carboxamide
CID 30132855
2-chloro-N-[4-(1-hydroxyethyl)phenyl]benzamide
CID 43508377
N-(3,4-dichlorophenyl)-4-propan-2-ylbenzamide
CID 896623

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The IUPAC name of 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 20907334) is 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.
What is the SMILES notation for 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The canonical SMILES for 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is CC1Cn2cc(C(=O)Nc3ccc(C(C)C)cc3)c(=O)c3c(Cl)ccc(c32)O1.
What is the InChIKey of 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
The InChIKey is AZRRCJCTRHHNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-12(2)14-4-6-15(7-5-14)24-22(27)16-11-25-10-13(3)28-18-9-8-17(23)19(20(18)25)21(16)26/h4-9,11-13H,10H2,1-3H3,(H,24,27).
What are the key properties of 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?
8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-10-oxo-N-(4-propan-2-ylphenyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 20907334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).