9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C28H23Cl2NO3 — CID 171966340

IUPAC9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(Cl)cc(Cl)c3)CC1COC2
InChIInChI=1S/C28H23Cl2NO3/c29-19-9-17(10-20(30)13-19)18-11-21-14-33-15-22(12-18)31(21)28(32)34-16-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,13,21-22,27H,12,14-16H2
InChIKeyQNMRWDIWCSQUAL-UHFFFAOYSA-N
MW492.40 g/mol
LogP6.80
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966340) has the molecular formula C28H23Cl2NO3 and a molecular weight of 492.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171966340
Molecular FormulaC28H23Cl2NO3
Molecular Weight492.40 g/mol
Exact Mass491.11
IUPAC Name9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(Cl)cc(Cl)c3)CC1COC2
InChIInChI=1S/C28H23Cl2NO3/c29-19-9-17(10-20(30)13-19)18-11-21-14-33-15-22(12-18)31(21)28(32)34-16-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,13,21-22,27H,12,14-16H2
InChIKeyQNMRWDIWCSQUAL-UHFFFAOYSA-N
XLogP6.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-chloro-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966879
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-(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-(6-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966875
9H-fluoren-9-ylmethyl 7-(2,6-diethyl-4-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965438
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-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966286
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-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-quinolin-6-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965794
9H-fluoren-9-ylmethyl 3-(3-chloro-5-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966423

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966340) is 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3cc(Cl)cc(Cl)c3)CC1COC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is QNMRWDIWCSQUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2NO3/c29-19-9-17(10-20(30)13-19)18-11-21-14-33-15-22(12-18)31(21)28(32)34-16-27-25-7-3-1-5-23(25)24-6-2-4-8-26(24)27/h1-11,13,21-22,27H,12,14-16H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 492.40 g/mol, XLogP of 6.80, 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-(3,5-dichlorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).