9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C31H26N2O3 — CID 171965794

IUPAC9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4ncccc4c3)CC1COC2
InChIInChI=1S/C31H26N2O3/c34-31(36-19-29-27-9-3-1-7-25(27)26-8-2-4-10-28(26)29)33-23-15-22(16-24(33)18-35-17-23)20-11-12-30-21(14-20)6-5-13-32-30/h1-15,23-24,29H,16-19H2
InChIKeyPIDJCGAQDMCALD-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.04
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965794) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171965794
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4ncccc4c3)CC1COC2
InChIInChI=1S/C31H26N2O3/c34-31(36-19-29-27-9-3-1-7-25(27)26-8-2-4-10-28(26)29)33-23-15-22(16-24(33)18-35-17-23)20-11-12-30-21(14-20)6-5-13-32-30/h1-15,23-24,29H,16-19H2
InChIKeyPIDJCGAQDMCALD-UHFFFAOYSA-N
XLogP6.04
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9H-fluoren-9-ylmethyl 3-quinolin-6-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171965901
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-(6-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966875
9H-fluoren-9-ylmethyl 7-imidazo[1,2-a]pyridin-7-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965852
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-(6-cyano-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966251
9H-fluoren-9-ylmethyl 7-[3-(1,3-dioxolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965356
9H-fluoren-9-ylmethyl 7-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965821
9H-fluoren-9-ylmethyl 7-(5-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966895
9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966986

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965794) is 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccc4ncccc4c3)CC1COC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is PIDJCGAQDMCALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c34-31(36-19-29-27-9-3-1-7-25(27)26-8-2-4-10-28(26)29)33-23-15-22(16-24(33)18-35-17-23)20-11-12-30-21(14-20)6-5-13-32-30/h1-15,23-24,29H,16-19H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 474.56 g/mol, XLogP of 6.04, 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-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).