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

C32H45FN2O4 — CID 170259740

IUPAC5-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
SMILESCc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5C(C[C@H](O)[C@]34C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)[nH]c(=O)c2c1F
InChIInChI=1S/C32H45FN2O4/c1-16(6-10-26-34-23-9-5-17(2)29(33)28(23)30(39)35-26)20-7-8-21-27-22(15-25(38)32(20,21)4)31(3)12-11-19(36)13-18(31)14-24(27)37/h5,9,16,18-22,24-25,27,36-38H,6-8,10-15H2,1-4H3,(H,34,35,39)/t16-,18+,19-,20-,21+,22?,24-,25+,27+,31+,32-/m1/s1
InChIKeyZMMUIRUULCIREG-YNCKHHPCSA-N
MW540.72 g/mol
LogP4.90
Rot. Bonds4

About 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

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 (PubChem CID 170259740) has the molecular formula C32H45FN2O4 and a molecular weight of 540.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID170259740
Molecular FormulaC32H45FN2O4
Molecular Weight540.72 g/mol
Exact Mass540.34
IUPAC Name5-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
SMILESCc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5C(C[C@H](O)[C@]34C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)[nH]c(=O)c2c1F
InChIInChI=1S/C32H45FN2O4/c1-16(6-10-26-34-23-9-5-17(2)29(33)28(23)30(39)35-26)20-7-8-21-27-22(15-25(38)32(20,21)4)31(3)12-11-19(36)13-18(31)14-24(27)37/h5,9,16,18-22,24-25,27,36-38H,6-8,10-15H2,1-4H3,(H,34,35,39)/t16-,18+,19-,20-,21+,22?,24-,25+,27+,31+,32-/m1/s1
InChIKeyZMMUIRUULCIREG-YNCKHHPCSA-N
XLogP4.90
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.72
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-(6-methylquinazolin-2-yl)butan-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 170260131
(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
(4R)-1-(7-fluoro-6-methyl-2,3-dihydroindol-1-yl)-4-[(3R,5S,7R,8R,9S,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]pentan-1-one
CID 170260075
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
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
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2nc(CC[C@@H](C)[C@H]3CC[C@H]4[C@H]5C(C[C@H](O)[C@]34C)[C@@]3(C)CC[C@@H](O)C[C@H]3C[C@H]5O)[nH]c(=O)c2c1F.
What is the InChIKey of 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?
The InChIKey is ZMMUIRUULCIREG-YNCKHHPCSA-N. The full InChI is InChI=1S/C32H45FN2O4/c1-16(6-10-26-34-23-9-5-17(2)29(33)28(23)30(39)35-26)20-7-8-21-27-22(15-25(38)32(20,21)4)31(3)12-11-19(36)13-18(31)14-24(27)37/h5,9,16,18-22,24-25,27,36-38H,6-8,10-15H2,1-4H3,(H,34,35,39)/t16-,18+,19-,20-,21+,22?,24-,25+,27+,31+,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 540.72 g/mol, XLogP of 4.90, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170259740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).