9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C30H25FN2O3 — CID 171965697

IUPAC9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESN#CCc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C30H25FN2O3/c31-29-13-19(11-12-32)9-10-23(29)20-14-21-16-35-17-22(15-20)33(21)30(34)36-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-10,13-14,21-22,28H,11,15-18H2
InChIKeyLCRWYHKNMXGXJG-UHFFFAOYSA-N
MW480.54 g/mol
LogP5.70
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965697) has the molecular formula C30H25FN2O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171965697
Molecular FormulaC30H25FN2O3
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC Name9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESN#CCc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1
InChIInChI=1S/C30H25FN2O3/c31-29-13-19(11-12-32)9-10-23(29)20-14-21-16-35-17-22(15-20)33(21)30(34)36-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-10,13-14,21-22,28H,11,15-18H2
InChIKeyLCRWYHKNMXGXJG-UHFFFAOYSA-N
XLogP5.70
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966549
9H-fluoren-9-ylmethyl 7-[2-fluoro-5-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965425
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-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966286
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-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966340
9H-fluoren-9-ylmethyl 7-[3-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966510
9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965184
9H-fluoren-9-ylmethyl 7-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966251
9H-fluoren-9-ylmethyl 7-(2-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966874
9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967211

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965697) is 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is N#CCc1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)c(F)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is LCRWYHKNMXGXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN2O3/c31-29-13-19(11-12-32)9-10-23(29)20-14-21-16-35-17-22(15-20)33(21)30(34)36-18-28-26-7-3-1-5-24(26)25-6-2-4-8-27(25)28/h1-10,13-14,21-22,28H,11,15-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).