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

C35H31NO4 — CID 171965184

IUPAC9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccccc3OCc3ccccc3)CC1COC2
InChIInChI=1S/C35H31NO4/c37-35(40-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-26-18-25(19-27(36)22-38-21-26)28-12-8-9-17-34(28)39-20-24-10-2-1-3-11-24/h1-18,26-27,33H,19-23H2
InChIKeyMVGKRRIFOZRWBU-UHFFFAOYSA-N
MW529.64 g/mol
LogP7.07
Rot. Bonds6

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

9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171965184) has the molecular formula C35H31NO4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171965184
Molecular FormulaC35H31NO4
Molecular Weight529.64 g/mol
Exact Mass529.23
IUPAC Name9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccccc3OCc3ccccc3)CC1COC2
InChIInChI=1S/C35H31NO4/c37-35(40-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-26-18-25(19-27(36)22-38-21-26)28-12-8-9-17-34(28)39-20-24-10-2-1-3-11-24/h1-18,26-27,33H,19-23H2
InChIKeyMVGKRRIFOZRWBU-UHFFFAOYSA-N
XLogP7.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967995
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-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
benzyl 3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967107
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-(hydroxymethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966510
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-(6-bromo-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966875
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-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966596
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-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171965184) is 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(c3ccccc3OCc3ccccc3)CC1COC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is MVGKRRIFOZRWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31NO4/c37-35(40-23-33-31-15-6-4-13-29(31)30-14-5-7-16-32(30)33)36-26-18-25(19-27(36)22-38-21-26)28-12-8-9-17-34(28)39-20-24-10-2-1-3-11-24/h1-18,26-27,33H,19-23H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(2-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 529.64 g/mol, XLogP of 7.07, 6 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-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171965184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).