(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H27ClN2O2 — CID 7144126

IUPAC(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2
InChIInChI=1S/C24H27ClN2O2/c25-20-8-6-17(7-9-20)21-10-11-22(28)27-14-16-12-19(23(21)27)15-26(13-16)24(29)18-4-2-1-3-5-18/h6-11,16,18-19H,1-5,12-15H2/t16-,19+/m0/s1
InChIKeyFJTDGXXSHHKAIZ-QFBILLFUSA-N
MW410.95 g/mol
LogP4.69
Rot. Bonds2

About (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7144126) has the molecular formula C24H27ClN2O2 and a molecular weight of 410.95 g/mol. Its IUPAC name is (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7144126
Molecular FormulaC24H27ClN2O2
Molecular Weight410.95 g/mol
Exact Mass410.18
IUPAC Name(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2
InChIInChI=1S/C24H27ClN2O2/c25-20-8-6-17(7-9-20)21-10-11-22(28)27-14-16-12-19(23(21)27)15-26(13-16)24(29)18-4-2-1-3-5-18/h6-11,16,18-19H,1-5,12-15H2/t16-,19+/m0/s1
InChIKeyFJTDGXXSHHKAIZ-QFBILLFUSA-N
XLogP4.69
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7144126) is (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(C1CCCCC1)N1C[C@@H]2C[C@H](C1)c1c(-c3ccc(Cl)cc3)ccc(=O)n1C2.
What is the InChIKey of (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is FJTDGXXSHHKAIZ-QFBILLFUSA-N. The full InChI is InChI=1S/C24H27ClN2O2/c25-20-8-6-17(7-9-20)21-10-11-22(28)27-14-16-12-19(23(21)27)15-26(13-16)24(29)18-4-2-1-3-5-18/h6-11,16,18-19H,1-5,12-15H2/t16-,19+/m0/s1.
What are the key properties of (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 410.95 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-3-(4-chlorophenyl)-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7144126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).