(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C25H34ClNO2 — CID 57218643

About (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57218643) has the molecular formula C25H34ClNO2 and a molecular weight of 416.01 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 57218643
• Molecular Formula: C25H34ClNO2
• Molecular Weight: 416.01 g/mol
• Exact Mass: 415.23
• IUPAC Name: (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3ccc(Cl)cc3)CC[C@@H]12
• InChI: InChI=1S/C25H34ClNO2/c1-24-15-13-23(28)27(3)21(24)10-8-18-19-9-11-22(25(19,2)14-12-20(18)24)29-17-6-4-16(26)5-7-17/h4-7,18-22H,8-15H2,1-3H3/t18-,19-,20+,21?,22?,24+,25-/m0/s1
• InChIKey: FQFVCNWAHGALQK-DJLXAZLCSA-N
• XLogP: 5.95
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57218643) is (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(Oc3ccc(Cl)cc3)CC[C@@H]12.

What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is FQFVCNWAHGALQK-DJLXAZLCSA-N. The full InChI is InChI=1S/C25H34ClNO2/c1-24-15-13-23(28)27(3)21(24)10-8-18-19-9-11-22(25(19,2)14-12-20(18)24)29-17-6-4-16(26)5-7-17/h4-7,18-22H,8-15H2,1-3H3/t18-,19-,20+,21?,22?,24+,25-/m0/s1.

What are the key properties of (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

(3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 416.01 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bR,9aR,9bR,11aS)-1-(4-chlorophenoxy)-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57218643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).