[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid

C54H62F2N2O3 — CID 167582354

IUPAC[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
SMILESNCC1(CC2CC2)CCCCCC1.O=C(NCC1(CC2CC2)CCCCCC1)c1ccc(C#Cc2ccccc2F)cc1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C27H30FNO.C15H9FO2.C12H23N/c28-25-8-4-3-7-23(25)14-11-21-12-15-24(16-13-21)26(30)29-20-27(19-22-9-10-22)17-5-1-2-6-18-27;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;13-10-12(9-11-5-6-11)7-3-1-2-4-8-12/h3-4,7-8,12-13,15-16,22H,1-2,5-6,9-10,17-20H2,(H,29,30);1-4,6-7,9-10H,(H,17,18);11H,1-10,13H2
InChIKeyHINVJWOWFWFMHE-UHFFFAOYSA-N
MW825.10 g/mol
LogP12.11
Rot. Bonds9

About [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid

[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid (PubChem CID 167582354) has the molecular formula C54H62F2N2O3 and a molecular weight of 825.10 g/mol. Its IUPAC name is [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid.

Molecular Properties

Compound Name[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
PubChem CID167582354
Molecular FormulaC54H62F2N2O3
Molecular Weight825.10 g/mol
Exact Mass824.47
IUPAC Name[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
SMILESNCC1(CC2CC2)CCCCCC1.O=C(NCC1(CC2CC2)CCCCCC1)c1ccc(C#Cc2ccccc2F)cc1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1
InChIInChI=1S/C27H30FNO.C15H9FO2.C12H23N/c28-25-8-4-3-7-23(25)14-11-21-12-15-24(16-13-21)26(30)29-20-27(19-22-9-10-22)17-5-1-2-6-18-27;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;13-10-12(9-11-5-6-11)7-3-1-2-4-8-12/h3-4,7-8,12-13,15-16,22H,1-2,5-6,9-10,17-20H2,(H,29,30);1-4,6-7,9-10H,(H,17,18);11H,1-10,13H2
InChIKeyHINVJWOWFWFMHE-UHFFFAOYSA-N
XLogP12.11
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.10
LogP ≤ 512.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid with MolForge

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Related Compounds

[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-(2-pyridin-2-ylethynyl)benzamide;4-(2-pyridin-2-ylethynyl)benzoic acid
CID 167579037
4-[2-(2-fluorophenyl)ethynyl]-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzamide
CID 162688790
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[(1-methoxycyclohexyl)methyl]benzamide;(1-methoxycyclohexyl)methanamine;hydrochloride
CID 167709251
4-[2-(2-fluorophenyl)ethynyl]benzoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide;[4-(2-methylpropyl)oxan-4-yl]methanamine
CID 167707210
N-[[1-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688678
N-[[4-(2-amino-2-oxoethyl)oxan-4-yl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide
CID 162688729
[1-(cyclopropylmethyl)cyclobutyl]methanamine;N-[[1-(cyclopropylmethyl)cyclobutyl]methyl]-2-fluoro-4-(2-pyridin-4-ylethynyl)benzamide;2-fluoro-4-(2-pyridin-4-ylethynyl)benzoic acid
CID 167628186
4-[2-(2-fluorophenyl)ethynyl]-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 162688811
(5,5-dimethyloxolan-3-yl)methanamine;N-[(5,5-dimethyloxolan-3-yl)methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid
CID 167675114
4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(2-methylpropyl)oxan-4-yl]methyl]benzamide
CID 167647348
4-[2-(2,4-difluorophenyl)ethynyl]benzoic acid;4-[2-(2,4-difluorophenyl)ethynyl]-N-[(1-methylcyclopentyl)methyl]benzamide;(1-methylcyclopentyl)methanamine;hydrochloride
CID 167656759
3-[4-[[[4-[2-(2-fluorophenyl)ethynyl]benzoyl]amino]methyl]oxan-4-yl]propanoic acid;4-[2-(2-fluorophenyl)ethynyl]-N-[[4-(3-oxobutyl)oxan-4-yl]methyl]benzamide
CID 167684642

Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?
The IUPAC name of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid (CID 167582354) is [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid.
What is the SMILES notation for [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?
The canonical SMILES for [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid is NCC1(CC2CC2)CCCCCC1.O=C(NCC1(CC2CC2)CCCCCC1)c1ccc(C#Cc2ccccc2F)cc1.O=C(O)c1ccc(C#Cc2ccccc2F)cc1.
What is the InChIKey of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?
The InChIKey is HINVJWOWFWFMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO.C15H9FO2.C12H23N/c28-25-8-4-3-7-23(25)14-11-21-12-15-24(16-13-21)26(30)29-20-27(19-22-9-10-22)17-5-1-2-6-18-27;16-14-4-2-1-3-12(14)8-5-11-6-9-13(10-7-11)15(17)18;13-10-12(9-11-5-6-11)7-3-1-2-4-8-12/h3-4,7-8,12-13,15-16,22H,1-2,5-6,9-10,17-20H2,(H,29,30);1-4,6-7,9-10H,(H,17,18);11H,1-10,13H2.
What are the key properties of [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid?
[1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid has a molecular weight of 825.10 g/mol, XLogP of 12.11, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethyl)cycloheptyl]methanamine;N-[[1-(cyclopropylmethyl)cycloheptyl]methyl]-4-[2-(2-fluorophenyl)ethynyl]benzamide;4-[2-(2-fluorophenyl)ethynyl]benzoic acid is sourced from PubChem (CID 167582354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).