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

C31H43FN2O4 — CID 167509812

IUPAC8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one
SMILESC[C@H](CCc1nc2c(F)cccc2c(=O)[nH]1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C31H43FN2O4/c1-16(7-10-26-33-28-19(29(38)34-26)5-4-6-23(28)32)20-8-9-21-27-22(15-25(37)31(20,21)3)30(2)12-11-18(35)13-17(30)14-24(27)36/h4-6,16-18,20-22,24-25,27,35-37H,7-15H2,1-3H3,(H,33,34,38)/t16-,17+,18-,20-,21+,22?,24-,25+,27+,30+,31-/m1/s1
InChIKeyXVAXXONCSMRPOO-ZBISIWBWSA-N
MW526.69 g/mol
LogP4.59
Rot. Bonds4

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

8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one (PubChem CID 167509812) has the molecular formula C31H43FN2O4 and a molecular weight of 526.69 g/mol. Its IUPAC name is 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one
PubChem CID167509812
Molecular FormulaC31H43FN2O4
Molecular Weight526.69 g/mol
Exact Mass526.32
IUPAC Name8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one
SMILESC[C@H](CCc1nc2c(F)cccc2c(=O)[nH]1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
InChIInChI=1S/C31H43FN2O4/c1-16(7-10-26-33-28-19(29(38)34-26)5-4-6-23(28)32)20-8-9-21-27-22(15-25(37)31(20,21)3)30(2)12-11-18(35)13-17(30)14-24(27)36/h4-6,16-18,20-22,24-25,27,35-37H,7-15H2,1-3H3,(H,33,34,38)/t16-,17+,18-,20-,21+,22?,24-,25+,27+,30+,31-/m1/s1
InChIKeyXVAXXONCSMRPOO-ZBISIWBWSA-N
XLogP4.59
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.69
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

5-fluoro-6-methyl-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one
CID 170259740
2-[(3R)-3-[(3R,5S,7S,8R,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-5,6,7,8-tetrafluoro-3H-quinazolin-4-one
CID 167510149
(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13S,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 135393509
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 139
(3R,10S,12S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 158173224
(3R,5S,7R,8R,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 170259735
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-4-(1,3-benzothiazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 167510360
4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl chloride
CID 19107243
(4R)-4-[(3R,5S,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 5283872
4-[(5S,7S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 122644681
(4S)-4-[(3R,5S,7R,8S,9S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124906683
(5R)-5-[(3R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 160766984

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one?
The IUPAC name of 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one (CID 167509812) is 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one.
What is the SMILES notation for 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one?
The canonical SMILES for 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one is C[C@H](CCc1nc2c(F)cccc2c(=O)[nH]1)[C@H]1CC[C@H]2[C@H]3C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O.
What is the InChIKey of 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one?
The InChIKey is XVAXXONCSMRPOO-ZBISIWBWSA-N. The full InChI is InChI=1S/C31H43FN2O4/c1-16(7-10-26-33-28-19(29(38)34-26)5-4-6-23(28)32)20-8-9-21-27-22(15-25(37)31(20,21)3)30(2)12-11-18(35)13-17(30)14-24(27)36/h4-6,16-18,20-22,24-25,27,35-37H,7-15H2,1-3H3,(H,33,34,38)/t16-,17+,18-,20-,21+,22?,24-,25+,27+,30+,31-/m1/s1.
What are the key properties of 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one?
8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one has a molecular weight of 526.69 g/mol, XLogP of 4.59, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-[(3R)-3-[(3R,5S,7R,8R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3H-quinazolin-4-one is sourced from PubChem (CID 167509812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).