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

C29H24N2O3 — CID 171966549

IUPAC9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESN#Cc1ccccc1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H24N2O3/c30-15-19-7-1-2-8-23(19)20-13-21-16-33-17-22(14-20)31(21)29(32)34-18-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h1-13,21-22,28H,14,16-18H2
InChIKeyLZSYMSVZNUVPNN-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.36
Rot. Bonds3

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

9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966549) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171966549
Molecular FormulaC29H24N2O3
Molecular Weight448.52 g/mol
Exact Mass448.18
IUPAC Name9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESN#Cc1ccccc1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C29H24N2O3/c30-15-19-7-1-2-8-23(19)20-13-21-16-33-17-22(14-20)31(21)29(32)34-18-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h1-13,21-22,28H,14,16-18H2
InChIKeyLZSYMSVZNUVPNN-UHFFFAOYSA-N
XLogP5.36
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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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-[4-(cyanomethyl)-2-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965697
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-(2-chloro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966879
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-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965184
9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966986
9H-fluoren-9-ylmethyl 7-(3-cyanopropyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967211
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-(6-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966875

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966549) is 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is N#Cc1ccccc1C1=CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is LZSYMSVZNUVPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c30-15-19-7-1-2-8-23(19)20-13-21-16-33-17-22(14-20)31(21)29(32)34-18-28-26-11-5-3-9-24(26)25-10-4-6-12-27(25)28/h1-13,21-22,28H,14,16-18H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 5.36, 3 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-(2-cyanophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).