9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C26H25N3O3 — CID 171966986

IUPAC9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCn1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C26H25N3O3/c1-28-11-10-25(27-28)17-12-18-14-31-15-19(13-17)29(18)26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-12,18-19,24H,13-16H2,1H3
InChIKeySHBFEMWHFBEWJQ-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.23
Rot. Bonds3

About 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171966986) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171966986
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCn1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1
InChIInChI=1S/C26H25N3O3/c1-28-11-10-25(27-28)17-12-18-14-31-15-19(13-17)29(18)26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-12,18-19,24H,13-16H2,1H3
InChIKeySHBFEMWHFBEWJQ-UHFFFAOYSA-N
XLogP4.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(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-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966286
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-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171965524
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-(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-(4-methoxy-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966596
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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171966986) is 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cn1ccc(C2=CC3COCC(C2)N3C(=O)OCC2c3ccccc3-c3ccccc32)n1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is SHBFEMWHFBEWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-28-11-10-25(27-28)17-12-18-14-31-15-19(13-17)29(18)26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-12,18-19,24H,13-16H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(1-methylpyrazol-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171966986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).