1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone

C30H38FNO2 — CID 139403562

About 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone

1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone (PubChem CID 139403562) has the molecular formula C30H38FNO2 and a molecular weight of 463.64 g/mol. Its IUPAC name is 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone.

Molecular Properties

• Compound Name: 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone
• PubChem CID: 139403562
• Molecular Formula: C30H38FNO2
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.29
• IUPAC Name: 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone
• SMILES: CC1CCC2(F)C(CCC3C4CCC(C(=O)COc5ccc6cccnc6c5)C4(C)CCC32)C1
• InChI: InChI=1S/C30H38FNO2/c1-19-11-14-30(31)21(16-19)6-8-23-24-9-10-26(29(24,2)13-12-25(23)30)28(33)18-34-22-7-5-20-4-3-15-32-27(20)17-22/h3-5,7,15,17,19,21,23-26H,6,8-14,16,18H2,1-2H3
• InChIKey: OUYDRHRAWUZBBN-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone?

The IUPAC name of 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone (CID 139403562) is 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone.

What is the SMILES notation for 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone?

The canonical SMILES for 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone is CC1CCC2(F)C(CCC3C4CCC(C(=O)COc5ccc6cccnc6c5)C4(C)CCC32)C1.

What is the InChIKey of 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone?

The InChIKey is OUYDRHRAWUZBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FNO2/c1-19-11-14-30(31)21(16-19)6-8-23-24-9-10-26(29(24,2)13-12-25(23)30)28(33)18-34-22-7-5-20-4-3-15-32-27(20)17-22/h3-5,7,15,17,19,21,23-26H,6,8-14,16,18H2,1-2H3.

What are the key properties of 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone?

1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone has a molecular weight of 463.64 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10-fluoro-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-quinolin-7-yloxyethanone is sourced from PubChem (CID 139403562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).