(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C40H44F2N2O3 — CID 5143560

IUPAC(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C40H44F2N2O3/c1-36-13-9-25(45)20-38(36)16-17-40(28(21-38)35(46)24-7-8-29(41)30(42)19-24)33(36)10-14-37(2)34(40)11-15-39(37,47)23-44-18-12-27-26-5-3-4-6-31(26)43-32(27)22-44/h3-8,16-17,19,21,25,33-34,43,45,47H,9-15,18,20,22-23H2,1-2H3
InChIKeyFSPGNZRYMFROPY-UHFFFAOYSA-N
MW638.80 g/mol
LogP7.28
Rot. Bonds4

About (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 5143560) has the molecular formula C40H44F2N2O3 and a molecular weight of 638.80 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
PubChem CID5143560
Molecular FormulaC40H44F2N2O3
Molecular Weight638.80 g/mol
Exact Mass638.33
IUPAC Name(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C40H44F2N2O3/c1-36-13-9-25(45)20-38(36)16-17-40(28(21-38)35(46)24-7-8-29(41)30(42)19-24)33(36)10-14-37(2)34(40)11-15-39(37,47)23-44-18-12-27-26-5-3-4-6-31(26)43-32(27)22-44/h3-8,16-17,19,21,25,33-34,43,45,47H,9-15,18,20,22-23H2,1-2H3
InChIKeyFSPGNZRYMFROPY-UHFFFAOYSA-N
XLogP7.28
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone with MolForge

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Related Compounds

(1R,2R,4R,5R,6S,9R,10R,13R)-20-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
CID 145986001
6-fluoro-2-[4-[4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158770600
6-fluoro-2-[4-[4-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158770601
6-fluoro-2-[4-[4-[[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]butyl]phenyl]-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 158770602
6-fluoro-2-[4-[[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]methyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 169698155
6-fluoro-2-[4-[[2-[[(5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]methyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 169698156
6-fluoro-2-[4-[[2-[[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]ethylamino]methyl]phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 169698368
(3,4-Difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 4104464
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-[3-(trifluoromethyl)phenyl]methanone
CID 4104586
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]ethanone
CID 4105230
[5,13-Dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-[3-(trifluoromethyl)phenyl]methanone
CID 5143562
2-(2-Chloro-6-fluorophenyl)-1-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]ethanone
CID 5154344

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 5143560) is (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
The InChIKey is FSPGNZRYMFROPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F2N2O3/c1-36-13-9-25(45)20-38(36)16-17-40(28(21-38)35(46)24-7-8-29(41)30(42)19-24)33(36)10-14-37(2)34(40)11-15-39(37,47)23-44-18-12-27-26-5-3-4-6-31(26)43-32(27)22-44/h3-8,16-17,19,21,25,33-34,43,45,47H,9-15,18,20,22-23H2,1-2H3.
What are the key properties of (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?
(3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 638.80 g/mol, XLogP of 7.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[5,13-dihydroxy-6,10-dimethyl-5-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 5143560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).