N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide

C34H32F4N4O2 — CID 142179420

IUPACN-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCC1C=NC(CN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)=CCC1
InChIInChI=1S/C34H32F4N4O2/c1-3-23-7-6-8-27(39-20-23)21-41(31(43)19-24-11-13-25(14-12-24)34(36,37)38)22(2)32-40-30-10-5-4-9-29(30)33(44)42(32)28-17-15-26(35)16-18-28/h4-5,8-18,20,22-23H,3,6-7,19,21H2,1-2H3/t22-,23?/m1/s1
InChIKeyCUDVJLDOFLVCGR-WTQRLHSKSA-N
MW604.65 g/mol
LogP7.45
Rot. Bonds8

About N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 142179420) has the molecular formula C34H32F4N4O2 and a molecular weight of 604.65 g/mol. Its IUPAC name is N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID142179420
Molecular FormulaC34H32F4N4O2
Molecular Weight604.65 g/mol
Exact Mass604.25
IUPAC NameN-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCCC1C=NC(CN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)=CCC1
InChIInChI=1S/C34H32F4N4O2/c1-3-23-7-6-8-27(39-20-23)21-41(31(43)19-24-11-13-25(14-12-24)34(36,37)38)22(2)32-40-30-10-5-4-9-29(30)33(44)42(32)28-17-15-26(35)16-18-28/h4-5,8-18,20,22-23H,3,6-7,19,21H2,1-2H3/t22-,23?/m1/s1
InChIKeyCUDVJLDOFLVCGR-WTQRLHSKSA-N
XLogP7.45
TPSA67.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.65
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-propyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58635870
N-[(1R)-1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 59058780
1-benzyl-1-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 3943310
N-(2-cyanoethyl)-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)acetamide;methane
CID 162262439
N-[(1R)-1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 46883290
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-3,3-dimethyl-N-propylbutanamide
CID 42716065
N-benzyl-N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-2-fluorobenzamide
CID 42721898
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexyl-2-methylpropanamide
CID 42716380
N-[1-[5-fluoro-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-(4-phenylphenyl)-N-propylacetamide
CID 23579300
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N,3-dimethylbutanamide
CID 42716375
N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylcyclopentanecarboxamide
CID 42716388
3-cyclohexyl-1-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-pentylurea
CID 42718302

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 142179420) is N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide is CCC1C=NC(CN(C(=O)Cc2ccc(C(F)(F)F)cc2)[C@H](C)c2nc3ccccc3c(=O)n2-c2ccc(F)cc2)=CCC1.
What is the InChIKey of N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CUDVJLDOFLVCGR-WTQRLHSKSA-N. The full InChI is InChI=1S/C34H32F4N4O2/c1-3-23-7-6-8-27(39-20-23)21-41(31(43)19-24-11-13-25(14-12-24)34(36,37)38)22(2)32-40-30-10-5-4-9-29(30)33(44)42(32)28-17-15-26(35)16-18-28/h4-5,8-18,20,22-23H,3,6-7,19,21H2,1-2H3/t22-,23?/m1/s1.
What are the key properties of N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 604.65 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-4,5-dihydro-3H-azepin-7-yl)methyl]-N-[(1R)-1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 142179420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).