(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone

C19H18ClNO — CID 44825900

IUPAC(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC2CC1c1cc(Cl)ccc12
InChIInChI=1S/C19H18ClNO/c1-12-4-2-3-5-15(12)19(22)21-9-8-13-10-18(21)17-11-14(20)6-7-16(13)17/h2-7,11,13,18H,8-10H2,1H3
InChIKeyGPVCYOUXOPGQIY-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.72
Rot. Bonds1

About (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone

(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone (PubChem CID 44825900) has the molecular formula C19H18ClNO and a molecular weight of 311.81 g/mol. Its IUPAC name is (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone.

Molecular Properties

Compound Name(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone
PubChem CID44825900
Molecular FormulaC19H18ClNO
Molecular Weight311.81 g/mol
Exact Mass311.11
IUPAC Name(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CCC2CC1c1cc(Cl)ccc12
InChIInChI=1S/C19H18ClNO/c1-12-4-2-3-5-15(12)19(22)21-9-8-13-10-18(21)17-11-14(20)6-7-16(13)17/h2-7,11,13,18H,8-10H2,1H3
InChIKeyGPVCYOUXOPGQIY-UHFFFAOYSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-Benzylpiperidin-1-yl)(3-chlorophenyl)methanone
CID 814705
5-chloro-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2,3-dihydroinden-1-one;hydrochloride
CID 134133604
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-2,3-dihydro-1H-inden-1-yl]benzamide
CID 86278936
2-[2-[4-(4-chlorobenzoyl)piperidin-1-yl]ethyl]-4,5-dihydro-3H-2-benzazepin-1-one
CID 44266315
2-(5-chloro-2-methylphenyl)-N-(piperidin-4-ylmethyl)benzamide
CID 46891031
2-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoindole-1,3-dione
CID 162652984
(4-chlorophenyl)-[4-(9H-fluoren-9-yl)piperazin-1-yl]methanone
CID 9003927
(4-Chlorophenyl)-(5-phenyl-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)methanone
CID 44825878
(4-Chlorophenyl)-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
CID 162669911
Benzamide, p-chloro-N-methyl-N-(3-methyl-2-norbornylmethyl)-
CID 34371
Benzamide, 3-chloro-N-(2-(2,3-dihydro-1H-inden-1-yl)ethyl)-
CID 3060755
2-(4-Chlorobenzoyl)-1,3,6,7,8,12b-hexahydropyrazino[2,1-a][2]benzazepin-4-one
CID 14547381

Frequently Asked Questions

What is the IUPAC name of (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone?
The IUPAC name of (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone (CID 44825900) is (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone.
What is the SMILES notation for (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone?
The canonical SMILES for (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone is Cc1ccccc1C(=O)N1CCC2CC1c1cc(Cl)ccc12.
What is the InChIKey of (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone?
The InChIKey is GPVCYOUXOPGQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO/c1-12-4-2-3-5-15(12)19(22)21-9-8-13-10-18(21)17-11-14(20)6-7-16(13)17/h2-7,11,13,18H,8-10H2,1H3.
What are the key properties of (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone?
(5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone has a molecular weight of 311.81 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl)-(2-methylphenyl)methanone is sourced from PubChem (CID 44825900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).