9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C27H25N3O4 — CID 171937499

IUPAC9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnccn1)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25N3O4/c31-26(25-13-28-9-10-29-25)17-11-18-14-33-15-19(12-17)30(18)27(32)34-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,13,17-19,24H,11-12,14-16H2
InChIKeyYYFOEOUIRBZVTM-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.09
Rot. Bonds4

About 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937499) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937499
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cnccn1)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H25N3O4/c31-26(25-13-28-9-10-29-25)17-11-18-14-33-15-19(12-17)30(18)27(32)34-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,13,17-19,24H,11-12,14-16H2
InChIKeyYYFOEOUIRBZVTM-UHFFFAOYSA-N
XLogP4.09
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937501
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 7-(3-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950327
9H-fluoren-9-ylmethyl 7-(2-methylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950401
9H-fluoren-9-ylmethyl 7-(quinoline-8-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942022
9H-fluoren-9-ylmethyl 7-(3,5-dimethylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943690
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
9H-fluoren-9-ylmethyl 7-(3-cyanopyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948756
9H-fluoren-9-ylmethyl 7-[2-(dimethylamino)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946505
9H-fluoren-9-ylmethyl 7-[2-(trifluoromethyl)prop-2-enoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938085
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937499) is 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cnccn1)C1CC2COCC(C1)N2C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YYFOEOUIRBZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-26(25-13-28-9-10-29-25)17-11-18-14-33-15-19(12-17)30(18)27(32)34-16-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,13,17-19,24H,11-12,14-16H2.
What are the key properties of 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 7-(pyrazine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).