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

C30H41FN2O2 — CID 167510492

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

7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one (PubChem CID 167510492) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one
• PubChem CID: 167510492
• Molecular Formula: C30H41FN2O2
• Molecular Weight: 480.67 g/mol
• Exact Mass: 480.32
• IUPAC Name: 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one
• SMILES: CC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1nc2cc(F)ccc2c(=O)[nH]1
• InChI: InChI=1S/C30H41FN2O2/c1-29-14-4-3-6-19(29)16-25(34)27-22-12-9-18(30(22,2)15-13-23(27)29)7-5-8-26-32-24-17-20(31)10-11-21(24)28(35)33-26/h10-11,17-19,22-23,25,27,34H,3-9,12-16H2,1-2H3,(H,32,33,35)
• InChIKey: DKORSIZUHZHBAY-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 65.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.67
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one (CID 167510492) is 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one.

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

The canonical SMILES for 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one is CC12CCC3C(C(O)CC4CCCCC43C)C1CCC2CCCc1nc2cc(F)ccc2c(=O)[nH]1.

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

The InChIKey is DKORSIZUHZHBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-29-14-4-3-6-19(29)16-25(34)27-22-12-9-18(30(22,2)15-13-23(27)29)7-5-8-26-32-24-17-20(31)10-11-21(24)28(35)33-26/h10-11,17-19,22-23,25,27,34H,3-9,12-16H2,1-2H3,(H,32,33,35).

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

7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one has a molecular weight of 480.67 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-[3-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propyl]-3H-quinazolin-4-one is sourced from PubChem (CID 167510492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).