4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide

C21H28FNO3 — CID 110143768

IUPAC4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccc(F)cc4)OCCC3(C2)[C@@H]1O
InChIInChI=1S/C21H28FNO3/c1-20(2)14-11-16-17(26-10-8-21(16,12-14)19(20)25)7-9-23-18(24)13-3-5-15(22)6-4-13/h3-6,14,16-17,19,25H,7-12H2,1-2H3,(H,23,24)/t14-,16-,17-,19-,21?/m1/s1
InChIKeyLDHDAJNLZMXFNS-FFLSQUMGSA-N
MW361.46 g/mol
LogP3.15
Rot. Bonds4

About 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide

4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide (PubChem CID 110143768) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
PubChem CID110143768
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccc(F)cc4)OCCC3(C2)[C@@H]1O
InChIInChI=1S/C21H28FNO3/c1-20(2)14-11-16-17(26-10-8-21(16,12-14)19(20)25)7-9-23-18(24)13-3-5-15(22)6-4-13/h3-6,14,16-17,19,25H,7-12H2,1-2H3,(H,23,24)/t14-,16-,17-,19-,21?/m1/s1
InChIKeyLDHDAJNLZMXFNS-FFLSQUMGSA-N
XLogP3.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-N-(((3aS,4R,5S,7aS)-5-((1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl)-7a-methyl-1-methyleneoctahydro-1H-inden-4-yl)methyl)benzamide
CID 86267663
N-(((3aS,4R,5S,7aS)-5-((1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl)-7a-methyl-1-methyleneoctahydro-1H-inden-4-yl)methyl)-4-(trifluoromethyl)benzamide
CID 86267664
4-[5-[[(5S,8S,9S,10S,11S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]pentyl]-N-(4,4,5,5,5-pentafluoropentyl)benzamide
CID 88160004
4-[5-[[(8S,9R,10S,13S,14S)-17-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl]oxy]pentyl]-N-(4,4,5,5,5-pentafluoropentyl)benzamide
CID 88160005
N-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-fluorobenzamide
CID 90423714
N-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 90424717
4-fluoro-N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]benzamide
CID 123384205
N-[[5-[4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 123934018
N-[[(3S,8S,9S,10R,13S,14S,16S,17S)-3,16-dihydroxy-10,13-dimethyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-17-yl]methyl]-4-fluorobenzamide
CID 164901303
N-[2-[(3S,8S,9S,10R,13S,14S,16S)-3,16-dihydroxy-10-methyl-16-prop-2-enyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-13-yl]ethyl]-4-fluorobenzamide
CID 175765529
N-[2-[(5R,6S,8R,10S)-10-acetamido-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
CID 110143474
N-[2-[(5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-3-fluorobenzamide
CID 110143475

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide (CID 110143768) is 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide is CC1(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4ccc(F)cc4)OCCC3(C2)[C@@H]1O.
What is the InChIKey of 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
The InChIKey is LDHDAJNLZMXFNS-FFLSQUMGSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-20(2)14-11-16-17(26-10-8-21(16,12-14)19(20)25)7-9-23-18(24)13-3-5-15(22)6-4-13/h3-6,14,16-17,19,25H,7-12H2,1-2H3,(H,23,24)/t14-,16-,17-,19-,21?/m1/s1.
What are the key properties of 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide?
4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide has a molecular weight of 361.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide is sourced from PubChem (CID 110143768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).