N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C27H24F4N4O3 — CID 166548128

IUPACN-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(C#Cc1cccc2c1COCCN2c1nc(=O)[nH]c2cccc(F)c12)NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H24F4N4O3/c1-25(2,34-23(36)26(11-12-26)27(29,30)31)10-9-16-5-3-8-20-17(16)15-38-14-13-35(20)22-21-18(28)6-4-7-19(21)32-24(37)33-22/h3-8H,11-15H2,1-2H3,(H,34,36)(H,32,33,37)
InChIKeyGSRNZAYHNPDABI-UHFFFAOYSA-N
MW528.51 g/mol
LogP4.32
Rot. Bonds3

About N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 166548128) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID166548128
Molecular FormulaC27H24F4N4O3
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC NameN-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC(C)(C#Cc1cccc2c1COCCN2c1nc(=O)[nH]c2cccc(F)c12)NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C27H24F4N4O3/c1-25(2,34-23(36)26(11-12-26)27(29,30)31)10-9-16-5-3-8-20-17(16)15-38-14-13-35(20)22-21-18(28)6-4-7-19(21)32-24(37)33-22/h3-8H,11-15H2,1-2H3,(H,34,36)(H,32,33,37)
InChIKeyGSRNZAYHNPDABI-UHFFFAOYSA-N
XLogP4.32
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.51
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549163
5-fluoro-4-[6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]-1H-quinazolin-2-one
CID 166548139
1-(1,1-difluoroethyl)-N-[4-[1-[5-fluoro-2-oxo-1-(trideuteriomethyl)quinazolin-4-yl]-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]cyclopropane-1-carboxamide
CID 167365445
N-[1-[2-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]ethynyl]cyclopropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549277
5-fluoro-4-[5-(3-hydroxy-3-methylpent-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-1H-quinazolin-2-one
CID 166548273
CID 166548214
CID 166548214
tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
CID 166549278
CID 166548322
CID 166548322
N-[2-methyl-4-(1-propan-2-yl-3,5-dihydro-2H-pyrido[4,3-e][1,4]oxazepin-6-yl)but-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167378525
1-tert-butyl-5-fluoro-4-[6-[2-[1-methyl-3-(trifluoromethyl)pyrrolidin-3-yl]ethynyl]-3,5-dihydro-2H-4,1-benzoxazepin-1-yl]quinazolin-2-one
CID 167365383
5-fluoro-4-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-1H-quinazolin-2-one
CID 166548355
1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 167378524

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 166548128) is N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC(C)(C#Cc1cccc2c1COCCN2c1nc(=O)[nH]c2cccc(F)c12)NC(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is GSRNZAYHNPDABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3/c1-25(2,34-23(36)26(11-12-26)27(29,30)31)10-9-16-5-3-8-20-17(16)15-38-14-13-35(20)22-21-18(28)6-4-7-19(21)32-24(37)33-22/h3-8H,11-15H2,1-2H3,(H,34,36)(H,32,33,37).
What are the key properties of N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 528.51 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(5-fluoro-2-oxo-1H-quinazolin-4-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166548128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).