(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one

C33H31F2NO3 — CID 89268605

IUPAC(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-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#Cc3cc(F)cc(F)c3)CCC4C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C33H31F2NO3/c1-36(2)25-6-3-21(4-7-25)31-30-27-10-8-26(37)17-22(27)5-9-28(30)29-12-14-32(33(29,39-32)19-38-31)13-11-20-15-23(34)18-24(35)16-20/h3-4,6-7,15-18,28-29,31H,5,8-10,12,14,19H2,1-2H3/t28?,29?,31?,32-,33?/m0/s1
InChIKeyPKERYAYUEVWQIZ-GWNWWDDLSA-N
MW527.61 g/mol
LogP6.07
Rot. Bonds2

About (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one

(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one (PubChem CID 89268605) has the molecular formula C33H31F2NO3 and a molecular weight of 527.61 g/mol. Its IUPAC name is (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one.

Molecular Properties

Compound Name(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one
PubChem CID89268605
Molecular FormulaC33H31F2NO3
Molecular Weight527.61 g/mol
Exact Mass527.23
IUPAC Name(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-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#Cc3cc(F)cc(F)c3)CCC4C3CCC4=CC(=O)CCC4=C23)cc1
InChIInChI=1S/C33H31F2NO3/c1-36(2)25-6-3-21(4-7-25)31-30-27-10-8-26(37)17-22(27)5-9-28(30)29-12-14-32(33(29,39-32)19-38-31)13-11-20-15-23(34)18-24(35)16-20/h3-4,6-7,15-18,28-29,31H,5,8-10,12,14,19H2,1-2H3/t28?,29?,31?,32-,33?/m0/s1
InChIKeyPKERYAYUEVWQIZ-GWNWWDDLSA-N
XLogP6.07
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 56.07
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'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
The IUPAC name of (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one (CID 89268605) is (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-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)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
The canonical SMILES for (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-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#Cc3cc(F)cc(F)c3)CCC4C3CCC4=CC(=O)CCC4=C23)cc1.
What is the InChIKey of (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
The InChIKey is PKERYAYUEVWQIZ-GWNWWDDLSA-N. The full InChI is InChI=1S/C33H31F2NO3/c1-36(2)25-6-3-21(4-7-25)31-30-27-10-8-26(37)17-22(27)5-9-28(30)29-12-14-32(33(29,39-32)19-38-31)13-11-20-15-23(34)18-24(35)16-20/h3-4,6-7,15-18,28-29,31H,5,8-10,12,14,19H2,1-2H3/t28?,29?,31?,32-,33?/m0/s1.
What are the key properties of (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one?
(5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one has a molecular weight of 527.61 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(3,5-difluorophenyl)ethynyl]-10-[4-(dimethylamino)phenyl]-6,9-dioxapentacyclo[9.8.0.02,7.05,7.012,17]nonadeca-11,16-dien-15-one is sourced from PubChem (CID 89268605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).