(5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C21H19ClN2O2 — CID 6625479

IUPAC(5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1Cn2c(C(=O)N3CCc4ccccc4C3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C21H19ClN2O2/c1-13-11-24-18(10-16-17(22)6-7-19(26-13)20(16)24)21(25)23-9-8-14-4-2-3-5-15(14)12-23/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyUCQXDUFXZJMYEG-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.27
Rot. Bonds1

About (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

(5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 6625479) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name(5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID6625479
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name(5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCC1Cn2c(C(=O)N3CCc4ccccc4C3)cc3c(Cl)ccc(c32)O1
InChIInChI=1S/C21H19ClN2O2/c1-13-11-24-18(10-16-17(22)6-7-19(26-13)20(16)24)21(25)23-9-8-14-4-2-3-5-15(14)12-23/h2-7,10,13H,8-9,11-12H2,1H3
InChIKeyUCQXDUFXZJMYEG-UHFFFAOYSA-N
XLogP4.27
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 6625479) is (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is CC1Cn2c(C(=O)N3CCc4ccccc4C3)cc3c(Cl)ccc(c32)O1.
What is the InChIKey of (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is UCQXDUFXZJMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-13-11-24-18(10-16-17(22)6-7-19(26-13)20(16)24)21(25)23-9-8-14-4-2-3-5-15(14)12-23/h2-7,10,13H,8-9,11-12H2,1H3.
What are the key properties of (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
(5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 366.85 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-10-methyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 6625479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).