5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile

C30H38FNO2 — CID 155396218

IUPAC5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CCC3C4[C@@H]5[C@H](C)[C@@H]5[C@H](C(=O)COc5ccc(F)cc5C#N)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H38FNO2/c1-16-4-7-21-18(12-16)5-8-23-22(21)10-11-30(3)28(23)26-17(2)27(26)29(30)24(33)15-34-25-9-6-20(31)13-19(25)14-32/h6,9,13,16-18,21-23,26-29H,4-5,7-8,10-12,15H2,1-3H3/t16-,17-,18+,21-,22+,23?,26+,27-,28?,29-,30-/m0/s1
InChIKeyKYVBWRKLNPNOHG-QPNRCISXSA-N
MW463.64 g/mol
LogP6.65
Rot. Bonds4

About 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile

5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile (PubChem CID 155396218) has the molecular formula C30H38FNO2 and a molecular weight of 463.64 g/mol. Its IUPAC name is 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile
PubChem CID155396218
Molecular FormulaC30H38FNO2
Molecular Weight463.64 g/mol
Exact Mass463.29
IUPAC Name5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile
SMILESC[C@H]1CC[C@H]2[C@H](CCC3C4[C@@H]5[C@H](C)[C@@H]5[C@H](C(=O)COc5ccc(F)cc5C#N)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H38FNO2/c1-16-4-7-21-18(12-16)5-8-23-22(21)10-11-30(3)28(23)26-17(2)27(26)29(30)24(33)15-34-25-9-6-20(31)13-19(25)14-32/h6,9,13,16-18,21-23,26-29H,4-5,7-8,10-12,15H2,1-3H3/t16-,17-,18+,21-,22+,23?,26+,27-,28?,29-,30-/m0/s1
InChIKeyKYVBWRKLNPNOHG-QPNRCISXSA-N
XLogP6.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile with MolForge

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Related Compounds

2-(2,4-difluorophenoxy)-1-(3,13,16-trimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 155396308
1-[2-[(1R,3S,5R,6S,7S,10R,11S,14S,16R)-4,4-difluoro-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407652
1-[(3S,5R,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-(6-fluoroindazol-2-yl)ethanone
CID 144732452
(3,5-difluorophenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone;ethane
CID 145087733
1-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclopropyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
CID 139407759
(3,5-dimethoxyphenyl)-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)methanone
CID 145087767
1-[2-[(3S,5R,8R,9R,10S,13S,15S,17S)-15-cyclobutyl-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl]pyrazole-3,5-dicarbonitrile
CID 139407792
1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]-3-methylpyrazole-4-carbonitrile
CID 155385044
1-[(2R)-4-[(3S,5R,8R,9R,10S,13R,14S,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]-3-oxobutan-2-yl]pyrazole-4-carbonitrile
CID 156859421
3-cyclopropyl-1-[2-[(1R,2R,3R,5S,6S,7S,10R,11S,14R,16R)-14-hydroxy-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]-2-oxoethyl]pyrazole-4-carbonitrile
CID 139407734
(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)-(4-ethylphenyl)methanone
CID 145087720
1-[(1R,3R,5S,11S,16R)-7,14-dimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanol
CID 171643095

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile?
The IUPAC name of 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile (CID 155396218) is 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile?
The canonical SMILES for 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile is C[C@H]1CC[C@H]2[C@H](CCC3C4[C@@H]5[C@H](C)[C@@H]5[C@H](C(=O)COc5ccc(F)cc5C#N)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile?
The InChIKey is KYVBWRKLNPNOHG-QPNRCISXSA-N. The full InChI is InChI=1S/C30H38FNO2/c1-16-4-7-21-18(12-16)5-8-23-22(21)10-11-30(3)28(23)26-17(2)27(26)29(30)24(33)15-34-25-9-6-20(31)13-19(25)14-32/h6,9,13,16-18,21-23,26-29H,4-5,7-8,10-12,15H2,1-3H3/t16-,17-,18+,21-,22+,23?,26+,27-,28?,29-,30-/m0/s1.
What are the key properties of 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile?
5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile has a molecular weight of 463.64 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-oxo-2-[(1R,3R,4S,5S,6S,7S,10R,11S,14S,16R)-4,7,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethoxy]benzonitrile is sourced from PubChem (CID 155396218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).