(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one

C33H32FNO3 — CID 89268622

IUPAC(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one
SMILESCN(C)c1ccc(C2OCC34O[C@@]3(C#Cc3ccc(F)cc3)CCC4C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C33H32FNO3/c1-35(2)25-10-5-22(6-11-25)31-30-27-14-12-26(36)19-23(27)7-13-28(30)29-16-18-32(33(29,38-32)20-37-31)17-15-21-3-8-24(34)9-4-21/h3-6,8-11,19,28-29,31H,7,12-14,16,18,20H2,1-2H3/t28?,29?,31?,32-,33?/m0/s1
InChIKeyHGZHCMFBGXFYRP-GWNWWDDLSA-N
MW509.62 g/mol
LogP5.93
Rot. Bonds2

About (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one

(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one (PubChem CID 89268622) has the molecular formula C33H32FNO3 and a molecular weight of 509.62 g/mol. Its IUPAC name is (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one.

Molecular Properties

Compound Name(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one
PubChem CID89268622
Molecular FormulaC33H32FNO3
Molecular Weight509.62 g/mol
Exact Mass509.24
IUPAC Name(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one
SMILESCN(C)c1ccc(C2OCC34O[C@@]3(C#Cc3ccc(F)cc3)CCC4C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C33H32FNO3/c1-35(2)25-10-5-22(6-11-25)31-30-27-14-12-26(36)19-23(27)7-13-28(30)29-16-18-32(33(29,38-32)20-37-31)17-15-21-3-8-24(34)9-4-21/h3-6,8-11,19,28-29,31H,7,12-14,16,18,20H2,1-2H3/t28?,29?,31?,32-,33?/m0/s1
InChIKeyHGZHCMFBGXFYRP-GWNWWDDLSA-N
XLogP5.93
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
The IUPAC name of (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one (CID 89268622) is (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one.
What is the SMILES notation for (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
The canonical SMILES for (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one is CN(C)c1ccc(C2OCC34O[C@@]3(C#Cc3ccc(F)cc3)CCC4C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
The InChIKey is HGZHCMFBGXFYRP-GWNWWDDLSA-N. The full InChI is InChI=1S/C33H32FNO3/c1-35(2)25-10-5-22(6-11-25)31-30-27-14-12-26(36)19-23(27)7-13-28(30)29-16-18-32(33(29,38-32)20-37-31)17-15-21-3-8-24(34)9-4-21/h3-6,8-11,19,28-29,31H,7,12-14,16,18,20H2,1-2H3/t28?,29?,31?,32-,33?/m0/s1.
What are the key properties of (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
(5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one has a molecular weight of 509.62 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-10-[4-(dimethylamino)phenyl]-5-[2-(4-fluorophenyl)ethynyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one is sourced from PubChem (CID 89268622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).