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

C32H35FN2O5 — CID 123210079

IUPAC19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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(c3ccc4ncccc4c3)OC12C(=O)CO
InChIInChI=1S/C32H35FN2O5/c1-29-9-8-21(37)12-22(29)24(33)13-23-28(29)26(38)15-31(3)30(23,2)14-19-16-35(40-32(19,31)27(39)17-36)20-6-7-25-18(11-20)5-4-10-34-25/h4-12,19,23-24,26,28,36,38H,13-17H2,1-3H3
InChIKeyKEZDYVFLPAZHCW-UHFFFAOYSA-N
MW546.64 g/mol
LogP4.13
Rot. Bonds3

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

19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123210079) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123210079
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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(c3ccc4ncccc4c3)OC12C(=O)CO
InChIInChI=1S/C32H35FN2O5/c1-29-9-8-21(37)12-22(29)24(33)13-23-28(29)26(38)15-31(3)30(23,2)14-19-16-35(40-32(19,31)27(39)17-36)20-6-7-25-18(11-20)5-4-10-34-25/h4-12,19,23-24,26,28,36,38H,13-17H2,1-3H3
InChIKeyKEZDYVFLPAZHCW-UHFFFAOYSA-N
XLogP4.13
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123210079) is 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-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(c3ccc4ncccc4c3)OC12C(=O)CO.
What is the InChIKey of 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is KEZDYVFLPAZHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-29-9-8-21(37)12-22(29)24(33)13-23-28(29)26(38)15-31(3)30(23,2)14-19-16-35(40-32(19,31)27(39)17-36)20-6-7-25-18(11-20)5-4-10-34-25/h4-12,19,23-24,26,28,36,38H,13-17H2,1-3H3.
What are the key properties of 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 546.64 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-6-yl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123210079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).