methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C27H25FN2O3 — CID 25067807

IUPACmethyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3/c1-33-26(31)25-23(20-9-8-18-4-2-3-5-19(18)14-20)15-22-12-13-24(25)30(22)27(32)29-16-17-6-10-21(28)11-7-17/h2-11,14,22,24H,12-13,15-16H2,1H3,(H,29,32)/t22-,24+/m0/s1
InChIKeyWFACMOZWZBQJSO-LADGPHEKSA-N
MW444.51 g/mol
LogP5.05
Rot. Bonds4

About methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067807) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067807
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Namemethyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3/c1-33-26(31)25-23(20-9-8-18-4-2-3-5-19(18)14-20)15-22-12-13-24(25)30(22)27(32)29-16-17-6-10-21(28)11-7-17/h2-11,14,22,24H,12-13,15-16H2,1H3,(H,29,32)/t22-,24+/m0/s1
InChIKeyWFACMOZWZBQJSO-LADGPHEKSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 1,6-dimethyl-4-(naphthalen-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2864411
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(naphthalen-1-ylmethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143874
Propyl 6-methyl-4-(naphthalen-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2855016
Methyl 6-methyl-4-(naphthalen-2-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2907505
methyl 6-benzyl-4-naphthalen-2-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5461444
4-(4-Methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)butanoic acid
CID 5461591
6-(4-Methyl-6-naphthalen-2-yl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)hexanoic acid
CID 5461606
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(4-(trifluoromethyl)benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067584
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-(trifluoromethyl)benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067693
(1R,5S)-methyl 8-(cyclopropylcarbamoyl)-3-(naphthalen-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067750
(1R,5S)-methyl 3-(naphthalen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067753
(1R,5S)-methyl 3-(naphthalen-2-yl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068270

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067807) is methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccc(F)cc1.
What is the InChIKey of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WFACMOZWZBQJSO-LADGPHEKSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-33-26(31)25-23(20-9-8-18-4-2-3-5-19(18)14-20)15-22-12-13-24(25)30(22)27(32)29-16-17-6-10-21(28)11-7-17/h2-11,14,22,24H,12-13,15-16H2,1H3,(H,29,32)/t22-,24+/m0/s1.
What are the key properties of methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 444.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-[(4-fluorophenyl)methylcarbamoyl]-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).