(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H22ClN3O2 — CID 45211017

IUPAC(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H22ClN3O2/c1-14-19(24-22(28-14)16-5-7-18(23)8-6-16)13-25-10-15-9-17(12-25)20-3-2-4-21(27)26(20)11-15/h2-8,15,17H,9-13H2,1H3/t15-,17-/m0/s1
InChIKeySNJFRKIFCKXFRU-RDJZCZTQSA-N
MW395.89 g/mol
LogP4.08
Rot. Bonds3

About (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 45211017) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID45211017
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc(-c2ccc(Cl)cc2)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H22ClN3O2/c1-14-19(24-22(28-14)16-5-7-18(23)8-6-16)13-25-10-15-9-17(12-25)20-3-2-4-21(27)26(20)11-15/h2-8,15,17H,9-13H2,1H3/t15-,17-/m0/s1
InChIKeySNJFRKIFCKXFRU-RDJZCZTQSA-N
XLogP4.08
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11921772
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
11-[(3-bromo-5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4621635
(1S,9S)-11-[[4-(diethylamino)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117834
11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163087170
11-[(6-chloro-7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135637983
[2-(4-methylphenyl)-5-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4637917
11-[[4-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146077830

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 45211017) is (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1oc(-c2ccc(Cl)cc2)nc1CN1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SNJFRKIFCKXFRU-RDJZCZTQSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-14-19(24-22(28-14)16-5-7-18(23)8-6-16)13-25-10-15-9-17(12-25)20-3-2-4-21(27)26(20)11-15/h2-8,15,17H,9-13H2,1H3/t15-,17-/m0/s1.
What are the key properties of (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 395.89 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 45211017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).