(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone

C19H17ClN2O — CID 53140299

IUPAC(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
SMILESCn1cc2c3c(cccc31)CN(C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C19H17ClN2O/c1-21-11-14-9-10-22(12-13-5-4-8-17(21)18(13)14)19(23)15-6-2-3-7-16(15)20/h2-8,11H,9-10,12H2,1H3
InChIKeyPCJRYCMYCFVTGE-UHFFFAOYSA-N
MW324.81 g/mol
LogP4.03
Rot. Bonds1

About (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone

(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone (PubChem CID 53140299) has the molecular formula C19H17ClN2O and a molecular weight of 324.81 g/mol. Its IUPAC name is (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
PubChem CID53140299
Molecular FormulaC19H17ClN2O
Molecular Weight324.81 g/mol
Exact Mass324.10
IUPAC Name(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
SMILESCn1cc2c3c(cccc31)CN(C(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C19H17ClN2O/c1-21-11-14-9-10-22(12-13-5-4-8-17(21)18(13)14)19(23)15-6-2-3-7-16(15)20/h2-8,11H,9-10,12H2,1H3
InChIKeyPCJRYCMYCFVTGE-UHFFFAOYSA-N
XLogP4.03
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chloro-5-fluorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140286
(2-chloro-3-pyridinyl)-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 53140169
N-(2-bromophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140334
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylquinolin-4-one
CID 30131761
1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
CID 53140270
methyl (2S)-2-[(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carbonyl)amino]propanoate
CID 95094681
N-(5-chloro-2-methoxyphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140338
N-(4-ethylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140337
N-(3-acetylphenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140452
N-(2,5-difluorophenyl)-3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140353
3-methyl-N-(3-methylsulfanylphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140444

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The IUPAC name of (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone (CID 53140299) is (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone.
What is the SMILES notation for (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The canonical SMILES for (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone is Cn1cc2c3c(cccc31)CN(C(=O)c1ccccc1Cl)CC2.
What is the InChIKey of (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
The InChIKey is PCJRYCMYCFVTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O/c1-21-11-14-9-10-22(12-13-5-4-8-17(21)18(13)14)19(23)15-6-2-3-7-16(15)20/h2-8,11H,9-10,12H2,1H3.
What are the key properties of (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone?
(2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone has a molecular weight of 324.81 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone is sourced from PubChem (CID 53140299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).