N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide

C37H41FN4O2 — CID 163435447

IUPACN-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)NCC[C@H]2CCC(=O)C3C(CCCN)=C32)c(CNCCc2cccc(F)c2)c(C)c1-c1ccccc1C#N
InChIInChI=1S/C37H41FN4O2/c1-23-19-31(37(44)42-18-15-26-12-13-33(43)36-30(35(26)36)11-6-16-39)32(22-41-17-14-25-7-5-9-28(38)20-25)24(2)34(23)29-10-4-3-8-27(29)21-40/h3-5,7-10,19-20,26,36,41H,6,11-18,22,39H2,1-2H3,(H,42,44)/t26-,36?/m1/s1
InChIKeyAUCABHRMIZZYPQ-IERCKHOLSA-N
MW592.76 g/mol
LogP6.08
Rot. Bonds13

About N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide

N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide (PubChem CID 163435447) has the molecular formula C37H41FN4O2 and a molecular weight of 592.76 g/mol. Its IUPAC name is N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide
PubChem CID163435447
Molecular FormulaC37H41FN4O2
Molecular Weight592.76 g/mol
Exact Mass592.32
IUPAC NameN-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(=O)NCC[C@H]2CCC(=O)C3C(CCCN)=C32)c(CNCCc2cccc(F)c2)c(C)c1-c1ccccc1C#N
InChIInChI=1S/C37H41FN4O2/c1-23-19-31(37(44)42-18-15-26-12-13-33(43)36-30(35(26)36)11-6-16-39)32(22-41-17-14-25-7-5-9-28(38)20-25)24(2)34(23)29-10-4-3-8-27(29)21-40/h3-5,7-10,19-20,26,36,41H,6,11-18,22,39H2,1-2H3,(H,42,44)/t26-,36?/m1/s1
InChIKeyAUCABHRMIZZYPQ-IERCKHOLSA-N
XLogP6.08
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.76
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(3-aminopropyl)-5-oxopyrrolidin-2-yl]methyl]-6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxamide
CID 67101367
N-[2-(3-fluorophenyl)ethyl]-2,3-dimethylbenzamide
CID 26463015
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
(2R)-2-[[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylic acid
CID 67101044
N-[3-[2-(3-fluorophenyl)ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 9182422
N-[2-(3-fluorophenyl)ethyl]-2-oxo-1H-quinoline-3-carboxamide
CID 16613142
6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carboxylic acid;6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;pyridin-3-ylmethanamine;hydroiodide
CID 158680747
5-N-[2-(3-fluorophenyl)ethyl]-3-N-[(3-methylphenyl)methyl]-4-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyridine-3,5-dicarboxamide
CID 42544618
N-[2-(3-fluorophenyl)ethyl]-3-methoxy-4-methylbenzamide
CID 9182358
(2S)-2-[[6-(2-cyanophenyl)-2-[2-(3-fluorophenyl)ethylamino]pyridine-3-carbonyl]amino]propanoic acid
CID 67101602
2-[[2-(3-fluorophenyl)ethylamino]methyl]phenol
CID 43565959
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-[2-(3-fluorophenyl)ethyl]benzamide
CID 31737743

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide (CID 163435447) is N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide is Cc1cc(C(=O)NCC[C@H]2CCC(=O)C3C(CCCN)=C32)c(CNCCc2cccc(F)c2)c(C)c1-c1ccccc1C#N.
What is the InChIKey of N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide?
The InChIKey is AUCABHRMIZZYPQ-IERCKHOLSA-N. The full InChI is InChI=1S/C37H41FN4O2/c1-23-19-31(37(44)42-18-15-26-12-13-33(43)36-30(35(26)36)11-6-16-39)32(22-41-17-14-25-7-5-9-28(38)20-25)24(2)34(23)29-10-4-3-8-27(29)21-40/h3-5,7-10,19-20,26,36,41H,6,11-18,22,39H2,1-2H3,(H,42,44)/t26-,36?/m1/s1.
What are the key properties of N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide?
N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide has a molecular weight of 592.76 g/mol, XLogP of 6.08, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-7-(3-aminopropyl)-5-oxo-2-bicyclo[4.1.0]hept-1(7)-enyl]ethyl]-4-(2-cyanophenyl)-2-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 163435447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).