5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C19H14ClN3O3 — CID 39335710

IUPAC5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)oc1c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc12
InChIInChI=1S/C19H14ClN3O3/c1-10-7-11(2)22-18-15(10)16-17(26-18)19(25)23(9-21-16)8-14(24)12-3-5-13(20)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyFVEFZSCIMDNDNU-UHFFFAOYSA-N
MW367.79 g/mol
LogP3.69
Rot. Bonds3

About 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 39335710) has the molecular formula C19H14ClN3O3 and a molecular weight of 367.79 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID39335710
Molecular FormulaC19H14ClN3O3
Molecular Weight367.79 g/mol
Exact Mass367.07
IUPAC Name5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)oc1c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc12
InChIInChI=1S/C19H14ClN3O3/c1-10-7-11(2)22-18-15(10)16-17(26-18)19(25)23(9-21-16)8-14(24)12-3-5-13(20)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyFVEFZSCIMDNDNU-UHFFFAOYSA-N
XLogP3.69
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Related Compounds

5-[(2,6-dichlorophenyl)methyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39310231
14-[2-(4-chlorophenyl)-2-oxoethyl]-17-oxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4885691
11,13-dimethyl-5-prop-2-enyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 39378180
2-(11,13-dimethyl-6-oxo-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 39333324
7-(2-methylpropyl)-13-phenacyl-10-oxa-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 42537060
(4-chlorophenyl)methyl 2-(11,13-dimethyl-6-oxo-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-5-yl)acetate
CID 27042295
1-(4-chlorophenyl)-2-(2,6-dichloropurin-9-yl)ethanone
CID 170775423
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6,17-dioxa-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12-pentaen-15-one
CID 4891191
3-[2-(4-fluorophenyl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 95332682
6,8-dichloro-3-[2-(4-ethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 7875266
5-[2-(4-chlorophenyl)-2-oxoethyl]-1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 7243922
6-[2-(4-chlorophenyl)-2-oxoethyl]-3-[(4-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 20869407

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 39335710) is 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)oc1c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc12.
What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is FVEFZSCIMDNDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O3/c1-10-7-11(2)22-18-15(10)16-17(26-18)19(25)23(9-21-16)8-14(24)12-3-5-13(20)6-4-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 367.79 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chlorophenyl)-2-oxoethyl]-11,13-dimethyl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 39335710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).