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

C19H19ClN2O2 — CID 11921772

IUPAC(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c20-16-6-4-14(5-7-16)18(23)12-21-9-13-8-15(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13,15H,8-12H2/t13-,15+/m1/s1
InChIKeyREDAZTXFMZRDTC-HIFRSBDPSA-N
MW342.83 g/mol
LogP2.80
Rot. Bonds3

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

(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11921772) has the molecular formula C19H19ClN2O2 and a molecular weight of 342.83 g/mol. Its IUPAC name is (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11921772
Molecular FormulaC19H19ClN2O2
Molecular Weight342.83 g/mol
Exact Mass342.11
IUPAC Name(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O2/c20-16-6-4-14(5-7-16)18(23)12-21-9-13-8-15(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13,15H,8-12H2/t13-,15+/m1/s1
InChIKeyREDAZTXFMZRDTC-HIFRSBDPSA-N
XLogP2.80
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
4-methyl-6-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetyl]-1,4-benzoxazin-3-one
CID 163086900
(1R,9S)-11-[2-(4-chlorophenyl)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99993018
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
4-chloro-N-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide
CID 44821173
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S,9R)-11-[(2-chloro-6-fluorophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1353805
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
(1R,9S)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40650581

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11921772) is (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc(Cl)cc1.
What is the InChIKey of (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is REDAZTXFMZRDTC-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H19ClN2O2/c20-16-6-4-14(5-7-16)18(23)12-21-9-13-8-15(11-21)17-2-1-3-19(24)22(17)10-13/h1-7,13,15H,8-12H2/t13-,15+/m1/s1.
What are the key properties of (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 342.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[2-(4-chlorophenyl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11921772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).