4-fluoro-N-[2-[(1R,5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide

C21H28FNO3 — CID 124976148

IUPAC4-fluoro-N-[2-[(1R,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)OCC[C@@]3(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-XMGIAMPRSA-N
MW361.46 g/mol
LogP3.15
Rot. Bonds4

About 4-fluoro-N-[2-[(1R,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-[(1R,5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide (PubChem CID 124976148) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(1R,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-[(1R,5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide
PubChem CID124976148
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Name4-fluoro-N-[2-[(1R,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)OCC[C@@]3(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-XMGIAMPRSA-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-[(1R,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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(1R,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-[(1R,5R,6S,8R,10R)-10-hydroxy-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]benzamide (CID 124976148) is 4-fluoro-N-[2-[(1R,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-[(1R,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-[(1R,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)OCC[C@@]3(C2)[C@@H]1O.
What is the InChIKey of 4-fluoro-N-[2-[(1R,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-XMGIAMPRSA-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-[(1R,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-[(1R,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-[(1R,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 124976148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).