2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate

C40H46F2N2O4 — CID 159744365

IUPAC2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate
SMILESNC12CCCC(CC(=O)c3cccc(F)c3)(CC1)C2.O=C(NC12CCCC(CC(=O)c3cccc(F)c3)(CC1)C2)OCc1ccccc1
InChIInChI=1S/C24H26FNO3.C16H20FNO/c25-20-9-4-8-19(14-20)21(27)15-23-10-5-11-24(17-23,13-12-23)26-22(28)29-16-18-6-2-1-3-7-18;17-13-4-1-3-12(9-13)14(19)10-15-5-2-6-16(18,11-15)8-7-15/h1-4,6-9,14H,5,10-13,15-17H2,(H,26,28);1,3-4,9H,2,5-8,10-11,18H2
InChIKeyNCVXNYKCYUCVDM-UHFFFAOYSA-N
MW656.81 g/mol
LogP8.87
Rot. Bonds9

About 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate

2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate (PubChem CID 159744365) has the molecular formula C40H46F2N2O4 and a molecular weight of 656.81 g/mol. Its IUPAC name is 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate.

Molecular Properties

Compound Name2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate
PubChem CID159744365
Molecular FormulaC40H46F2N2O4
Molecular Weight656.81 g/mol
Exact Mass656.34
IUPAC Name2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate
SMILESNC12CCCC(CC(=O)c3cccc(F)c3)(CC1)C2.O=C(NC12CCCC(CC(=O)c3cccc(F)c3)(CC1)C2)OCc1ccccc1
InChIInChI=1S/C24H26FNO3.C16H20FNO/c25-20-9-4-8-19(14-20)21(27)15-23-10-5-11-24(17-23,13-12-23)26-22(28)29-16-18-6-2-1-3-7-18;17-13-4-1-3-12(9-13)14(19)10-15-5-2-6-16(18,11-15)8-7-15/h1-4,6-9,14H,5,10-13,15-17H2,(H,26,28);1,3-4,9H,2,5-8,10-11,18H2
InChIKeyNCVXNYKCYUCVDM-UHFFFAOYSA-N
XLogP8.87
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.81
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate with MolForge

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Related Compounds

N-[(1S,5R)-5-amino-1-bicyclo[3.2.1]octanyl]-3-fluorobenzamide
CID 70497343
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421
3-[3,5-bis(2-carboxyethyl)-7-(phenylmethoxycarbonylamino)-1-adamantyl]propanoic acid
CID 66695545
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
3-[1-amino-5-(phenylmethoxycarbonylamino)-6-bicyclo[3.2.1]octanyl]-5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 130292279
N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide
CID 58358596
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate?
The IUPAC name of 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate (CID 159744365) is 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate.
What is the SMILES notation for 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate?
The canonical SMILES for 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate is NC12CCCC(CC(=O)c3cccc(F)c3)(CC1)C2.O=C(NC12CCCC(CC(=O)c3cccc(F)c3)(CC1)C2)OCc1ccccc1.
What is the InChIKey of 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate?
The InChIKey is NCVXNYKCYUCVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO3.C16H20FNO/c25-20-9-4-8-19(14-20)21(27)15-23-10-5-11-24(17-23,13-12-23)26-22(28)29-16-18-6-2-1-3-7-18;17-13-4-1-3-12(9-13)14(19)10-15-5-2-6-16(18,11-15)8-7-15/h1-4,6-9,14H,5,10-13,15-17H2,(H,26,28);1,3-4,9H,2,5-8,10-11,18H2.
What are the key properties of 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate?
2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate has a molecular weight of 656.81 g/mol, XLogP of 8.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-1-bicyclo[3.2.1]octanyl)-1-(3-fluorophenyl)ethanone;benzyl N-[5-[2-(3-fluorophenyl)-2-oxoethyl]-1-bicyclo[3.2.1]octanyl]carbamate is sourced from PubChem (CID 159744365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).