(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H21ClN2O2 — CID 176503512

IUPAC(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C)cc3Cl)cc(=O)n1C2
InChIInChI=1S/C20H21ClN2O2/c1-12-3-4-17(18(21)5-12)15-7-19-16-6-14(9-22(11-16)13(2)24)10-23(19)20(25)8-15/h3-5,7-8,14,16H,6,9-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyZDTBWJUOAGFSFS-GOEBONIOSA-N
MW356.85 g/mol
LogP3.44
Rot. Bonds1

About (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176503512) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID176503512
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C)cc3Cl)cc(=O)n1C2
InChIInChI=1S/C20H21ClN2O2/c1-12-3-4-17(18(21)5-12)15-7-19-16-6-14(9-22(11-16)13(2)24)10-23(19)20(25)8-15/h3-5,7-8,14,16H,6,9-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyZDTBWJUOAGFSFS-GOEBONIOSA-N
XLogP3.44
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-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-acetyl-4-(2-fluoro-5-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505848
(1R,9S)-11-acetyl-4-(2-chloro-5-fluoro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176507009
(1R,9S)-11-acetyl-4-(4-propylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501405
(1R,9S)-11-acetyl-4-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504729
(1R,9S)-11-acetyl-4-[4-(pyrrolidine-1-carbonyl)-2-pyridinyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176504511
(1R,9S)-11-acetyl-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176501703
(1R,9S)-11-acetyl-4-quinolin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175646279
(1R,9S)-11-acetyl-4-imidazo[1,2-b]pyridazin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176505173
(1R,9S)-11-acetyl-4-(3-methoxy-2-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175641220
(1R,9S)-11-acetyl-4-[4-(difluoromethoxy)-3-fluorophenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502028
(1R,9S)-11-acetyl-4-quinazolin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176502529
(1R,9S)-11-acetyl-5-amino-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7673874

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176503512) is (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(=O)N1C[C@@H]2C[C@H](C1)c1cc(-c3ccc(C)cc3Cl)cc(=O)n1C2.
What is the InChIKey of (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZDTBWJUOAGFSFS-GOEBONIOSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-12-3-4-17(18(21)5-12)15-7-19-16-6-14(9-22(11-16)13(2)24)10-23(19)20(25)8-15/h3-5,7-8,14,16H,6,9-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 356.85 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-acetyl-4-(2-chloro-4-methylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176503512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).