19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C31H37F2NO5 — CID 123441035

IUPAC19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCOc1ccc(CN2CC3CC4(C)C5CC(F)C6=CC(=O)C=CC6(C)C5C(O)CC4(C)C3(C(=O)CF)O2)cc1
InChIInChI=1S/C31H37F2NO5/c1-28-10-9-20(35)11-22(28)24(33)12-23-27(28)25(36)14-30(3)29(23,2)13-19-17-34(39-31(19,30)26(37)15-32)16-18-5-7-21(38-4)8-6-18/h5-11,19,23-25,27,36H,12-17H2,1-4H3
InChIKeySTJJRAYMVCPTBN-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.56
Rot. Bonds5

About 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 123441035) has the molecular formula C31H37F2NO5 and a molecular weight of 541.64 g/mol. Its IUPAC name is 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 Name19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123441035
Molecular FormulaC31H37F2NO5
Molecular Weight541.64 g/mol
Exact Mass541.26
IUPAC Name19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCOc1ccc(CN2CC3CC4(C)C5CC(F)C6=CC(=O)C=CC6(C)C5C(O)CC4(C)C3(C(=O)CF)O2)cc1
InChIInChI=1S/C31H37F2NO5/c1-28-10-9-20(35)11-22(28)24(33)12-23-27(28)25(36)14-30(3)29(23,2)13-19-17-34(39-31(19,30)26(37)15-32)16-18-5-7-21(38-4)8-6-18/h5-11,19,23-25,27,36H,12-17H2,1-4H3
InChIKeySTJJRAYMVCPTBN-UHFFFAOYSA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123441035) is 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is COc1ccc(CN2CC3CC4(C)C5CC(F)C6=CC(=O)C=CC6(C)C5C(O)CC4(C)C3(C(=O)CF)O2)cc1.
What is the InChIKey of 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 STJJRAYMVCPTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2NO5/c1-28-10-9-20(35)11-22(28)24(33)12-23-27(28)25(36)14-30(3)29(23,2)13-19-17-34(39-31(19,30)26(37)15-32)16-18-5-7-21(38-4)8-6-18/h5-11,19,23-25,27,36H,12-17H2,1-4H3.
What are the key properties of 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-2,9,13-trimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 541.64 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-8-(2-fluoroacetyl)-11-hydroxy-6-[(4-methoxyphenyl)methyl]-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 123441035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).