6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C29H33ClFNO5 — CID 123445415

IUPAC6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1(C)CC1CN(c3cccc(Cl)c3)OC12C(=O)CO
InChIInChI=1S/C29H33ClFNO5/c1-26-8-7-19(34)10-20(26)22(31)11-21-25(26)23(35)13-28(3)27(21,2)12-16-14-32(18-6-4-5-17(30)9-18)37-29(16,28)24(36)15-33/h4-10,16,21-23,25,33,35H,11-15H2,1-3H3
InChIKeyDWISTQJHYBELEO-UHFFFAOYSA-N
MW530.04 g/mol
LogP4.23
Rot. Bonds3

About 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123445415) has the molecular formula C29H33ClFNO5 and a molecular weight of 530.04 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123445415
Molecular FormulaC29H33ClFNO5
Molecular Weight530.04 g/mol
Exact Mass529.20
IUPAC Name6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1(C)CC1CN(c3cccc(Cl)c3)OC12C(=O)CO
InChIInChI=1S/C29H33ClFNO5/c1-26-8-7-19(34)10-20(26)22(31)11-21-25(26)23(35)13-28(3)27(21,2)12-16-14-32(18-6-4-5-17(30)9-18)37-29(16,28)24(36)15-33/h4-10,16,21-23,25,33,35H,11-15H2,1-3H3
InChIKeyDWISTQJHYBELEO-UHFFFAOYSA-N
XLogP4.23
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123445415) is 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1(C)CC1CN(c3cccc(Cl)c3)OC12C(=O)CO.
What is the InChIKey of 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is DWISTQJHYBELEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClFNO5/c1-26-8-7-19(34)10-20(26)22(31)11-21-25(26)23(35)13-28(3)27(21,2)12-16-14-32(18-6-4-5-17(30)9-18)37-29(16,28)24(36)15-33/h4-10,16,21-23,25,33,35H,11-15H2,1-3H3.
What are the key properties of 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 530.04 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123445415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).