9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C29H23F4NO3 — CID 171965425

IUPAC9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(C(F)(F)F)ccc3F)CC1COC2
InChIInChI=1S/C29H23F4NO3/c30-27-10-9-18(29(31,32)33)13-25(27)17-11-19-14-36-15-20(12-17)34(19)28(35)37-16-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26/h1-11,13,19-20,26H,12,14-16H2
InChIKeyKUUYGLGWHLLWKX-UHFFFAOYSA-N
MW509.50 g/mol
LogP6.65
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965425) has the molecular formula C29H23F4NO3 and a molecular weight of 509.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171965425
Molecular FormulaC29H23F4NO3
Molecular Weight509.50 g/mol
Exact Mass509.16
IUPAC Name9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(C(F)(F)F)ccc3F)CC1COC2
InChIInChI=1S/C29H23F4NO3/c30-27-10-9-18(29(31,32)33)13-25(27)17-11-19-14-36-15-20(12-17)34(19)28(35)37-16-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26/h1-11,13,19-20,26H,12,14-16H2
InChIKeyKUUYGLGWHLLWKX-UHFFFAOYSA-N
XLogP6.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9H-fluoren-9-ylmethyl 7-(5-cyano-2-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966146
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965524
9H-fluoren-9-ylmethyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965238
9H-fluoren-9-ylmethyl 7-[3-methoxy-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965260
9H-fluoren-9-ylmethyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966286
9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966340
9H-fluoren-9-ylmethyl 3-[2-methyl-5-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965610
9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965697
9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966549
9H-fluoren-9-ylmethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965424
9H-fluoren-9-ylmethyl 7-[(3,4-difluorophenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965991
9H-fluoren-9-ylmethyl 7-(2-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966874

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965425) is 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(C(F)(F)F)ccc3F)CC1COC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is KUUYGLGWHLLWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4NO3/c30-27-10-9-18(29(31,32)33)13-25(27)17-11-19-14-36-15-20(12-17)34(19)28(35)37-16-26-23-7-3-1-5-21(23)22-6-2-4-8-24(22)26/h1-11,13,19-20,26H,12,14-16H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 509.50 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).