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

C33H37FN2O4 — CID 123518202

IUPAC12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1CCC1C3(C)CC4CN(c5ccc6ccccc6n5)CC4(C(=O)CO)C3(C)CC(O)C12F
InChIInChI=1S/C33H37FN2O4/c1-29-13-12-23(38)14-21(29)9-10-25-30(2)15-22-17-36(28-11-8-20-6-4-5-7-24(20)35-28)19-32(22,27(40)18-37)31(30,3)16-26(39)33(25,29)34/h4-8,11-14,22,25-26,37,39H,9-10,15-19H2,1-3H3
InChIKeyOWCWCCLHJDLAGQ-UHFFFAOYSA-N
MW544.67 g/mol
LogP4.59
Rot. Bonds3

About 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123518202) has the molecular formula C33H37FN2O4 and a molecular weight of 544.67 g/mol. Its IUPAC name is 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID123518202
Molecular FormulaC33H37FN2O4
Molecular Weight544.67 g/mol
Exact Mass544.27
IUPAC Name12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCC12C=CC(=O)C=C1CCC1C3(C)CC4CN(c5ccc6ccccc6n5)CC4(C(=O)CO)C3(C)CC(O)C12F
InChIInChI=1S/C33H37FN2O4/c1-29-13-12-23(38)14-21(29)9-10-25-30(2)15-22-17-36(28-11-8-20-6-4-5-7-24(20)35-28)19-32(22,27(40)18-37)31(30,3)16-26(39)33(25,29)34/h4-8,11-14,22,25-26,37,39H,9-10,15-19H2,1-3H3
InChIKeyOWCWCCLHJDLAGQ-UHFFFAOYSA-N
XLogP4.59
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71245432
Acetic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-quinolin-2-ylmethyl-2,4b,5,6,6a,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
CID 71245375
Acetic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-difluoro-5-hydroxy-4a,6a-dimethyl-2-oxo-8-quinolin-2-yl-2,4b,5,6,6a,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
CID 71245530
(4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS,12S)-4b,12-Difluoro-5-hydroxy-6b-(2-hydroxy-acetyl)-4a,6a-dimethyl-8-quinolin-2-yl-4b,5,6,6a,6b,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-2-one
CID 71245548
4b,12-Difluoro-5-hydroxy-6b-(2-hydroxy-acetyl)-4a,6a-dimethyl-8-quinolin-2-ylmethyl-4b,5,6,6a,6b,7,8,9,9a,10,10a,10b,11,12-tetradecahydro-4aH-8-aza-pentaleno[2,1-a]phenanthren-2-one
CID 77993131
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(1-methylindol-2-yl)-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305175
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-(1-methylindol-2-yl)-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioic S-acid
CID 140595363
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71494084
(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(quinolin-2-ylmethyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71494085
[2-[(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 71494247
(1S,2S,4R,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 71494248
[2-[(1S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 144519882

Frequently Asked Questions

What is the IUPAC name of 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123518202) is 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC12C=CC(=O)C=C1CCC1C3(C)CC4CN(c5ccc6ccccc6n5)CC4(C(=O)CO)C3(C)CC(O)C12F.
What is the InChIKey of 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is OWCWCCLHJDLAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN2O4/c1-29-13-12-23(38)14-21(29)9-10-25-30(2)15-22-17-36(28-11-8-20-6-4-5-7-24(20)35-28)19-32(22,27(40)18-37)31(30,3)16-26(39)33(25,29)34/h4-8,11-14,22,25-26,37,39H,9-10,15-19H2,1-3H3.
What are the key properties of 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 544.67 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-2,9,13-trimethyl-6-quinolin-2-yl-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123518202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).