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

C31H40F4N2O3 — CID 167510149

IUPAC2-[(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
SMILESC[C@H](CCc1nc2c(F)c(F)c(F)c(F)c2c(=O)[nH]1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O
InChIInChI=1S/C31H40F4N2O3/c1-14(4-7-21-36-28-23(29(40)37-21)24(32)25(33)26(34)27(28)35)17-5-6-18-22-19(9-11-31(17,18)3)30(2)10-8-16(38)12-15(30)13-20(22)39/h14-20,22,38-39H,4-13H2,1-3H3,(H,36,37,40)/t14-,15+,16-,17-,18+,19?,20+,22+,30+,31-/m1/s1
InChIKeyNEVZOROCSICEHL-RGWCQPMYSA-N
MW564.66 g/mol
LogP6.04
Rot. Bonds4

About 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

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 (PubChem CID 167510149) has the molecular formula C31H40F4N2O3 and a molecular weight of 564.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167510149
Molecular FormulaC31H40F4N2O3
Molecular Weight564.66 g/mol
Exact Mass564.30
IUPAC Name2-[(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
SMILESC[C@H](CCc1nc2c(F)c(F)c(F)c(F)c2c(=O)[nH]1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O
InChIInChI=1S/C31H40F4N2O3/c1-14(4-7-21-36-28-23(29(40)37-21)24(32)25(33)26(34)27(28)35)17-5-6-18-22-19(9-11-31(17,18)3)30(2)10-8-16(38)12-15(30)13-20(22)39/h14-20,22,38-39H,4-13H2,1-3H3,(H,36,37,40)/t14-,15+,16-,17-,18+,19?,20+,22+,30+,31-/m1/s1
InChIKeyNEVZOROCSICEHL-RGWCQPMYSA-N
XLogP6.04
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.66
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
(5R)-5-[(3R,7R,9S,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]hexan-2-one
CID 59080325
4-[(3R,5S,7R,10S,13R,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]pentanal
CID 89145139
(10S,13R,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-diol
CID 90142459
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
(4R)-4-[(3S,7S,9S,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]pentanoic acid
CID 168845547
4-[(5S,8S,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]pentanoic acid
CID 134225134
(4R)-4-[(3S,10S,13R,14R,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]pentanoic acid
CID 173051077
(4S)-4-[(3R,5R,7S,8R,9S,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]pentanoic acid
CID 94828523
4-[(5R,8R,9R,10R,13S,14S,17S)-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]pentanoic acid
CID 162953594
(4S)-4-[(3R,5R,7R,8R,9R,10S,13R,14S,17S)-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]pentanoic acid
CID 138107681

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CCc1nc2c(F)c(F)c(F)c(F)c2c(=O)[nH]1)[C@H]1CC[C@H]2[C@H]3C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O.
What is the InChIKey of 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?
The InChIKey is NEVZOROCSICEHL-RGWCQPMYSA-N. The full InChI is InChI=1S/C31H40F4N2O3/c1-14(4-7-21-36-28-23(29(40)37-21)24(32)25(33)26(34)27(28)35)17-5-6-18-22-19(9-11-31(17,18)3)30(2)10-8-16(38)12-15(30)13-20(22)39/h14-20,22,38-39H,4-13H2,1-3H3,(H,36,37,40)/t14-,15+,16-,17-,18+,19?,20+,22+,30+,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.66 g/mol, XLogP of 6.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167510149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).