1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea

C34H35FN2O3 — CID 118312348

IUPAC1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
SMILESCC12C[C@H](c3ccc(C#CCNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
InChIInChI=1S/C34H35FN2O3/c1-34-20-29(32-27-15-13-26(38)19-23(27)8-14-28(32)30(34)16-17-31(34)39)22-6-4-21(5-7-22)3-2-18-36-33(40)37-25-11-9-24(35)10-12-25/h4-7,9-12,19,28-31,39H,8,13-18,20H2,1H3,(H2,36,37,40)/t28?,29-,30?,31?,34?/m1/s1
InChIKeyCHPBZOXIUKQKIT-XTUBQURBSA-N
MW538.66 g/mol
LogP6.26
Rot. Bonds3

About 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea

1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea (PubChem CID 118312348) has the molecular formula C34H35FN2O3 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
PubChem CID118312348
Molecular FormulaC34H35FN2O3
Molecular Weight538.66 g/mol
Exact Mass538.26
IUPAC Name1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea
SMILESCC12C[C@H](c3ccc(C#CCNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O
InChIInChI=1S/C34H35FN2O3/c1-34-20-29(32-27-15-13-26(38)19-23(27)8-14-28(32)30(34)16-17-31(34)39)22-6-4-21(5-7-22)3-2-18-36-33(40)37-25-11-9-24(35)10-12-25/h4-7,9-12,19,28-31,39H,8,13-18,20H2,1H3,(H2,36,37,40)/t28?,29-,30?,31?,34?/m1/s1
InChIKeyCHPBZOXIUKQKIT-XTUBQURBSA-N
XLogP6.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea (CID 118312348) is 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea is CC12C[C@H](c3ccc(C#CCNC(=O)Nc4ccc(F)cc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CCC2O.
What is the InChIKey of 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
The InChIKey is CHPBZOXIUKQKIT-XTUBQURBSA-N. The full InChI is InChI=1S/C34H35FN2O3/c1-34-20-29(32-27-15-13-26(38)19-23(27)8-14-28(32)30(34)16-17-31(34)39)22-6-4-21(5-7-22)3-2-18-36-33(40)37-25-11-9-24(35)10-12-25/h4-7,9-12,19,28-31,39H,8,13-18,20H2,1H3,(H2,36,37,40)/t28?,29-,30?,31?,34?/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea?
1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea has a molecular weight of 538.66 g/mol, XLogP of 6.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[3-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 118312348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).