2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

C26H28ClF4N5O2 — CID 59518941

IUPAC2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCCN1CCCN(c2ccc3nc(-c4ccc(F)c(Cl)c4)n(CC(=O)N[C@@H](C)C(F)(F)F)c(=O)c3c2)CC1
InChIInChI=1S/C26H28ClF4N5O2/c1-3-34-9-4-10-35(12-11-34)18-6-8-22-19(14-18)25(38)36(15-23(37)32-16(2)26(29,30)31)24(33-22)17-5-7-21(28)20(27)13-17/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,32,37)/t16-/m0/s1
InChIKeyCCFKNEYUCWMVPJ-INIZCTEOSA-N
MW553.99 g/mol
LogP4.45
Rot. Bonds6

About 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide

2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (PubChem CID 59518941) has the molecular formula C26H28ClF4N5O2 and a molecular weight of 553.99 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
PubChem CID59518941
Molecular FormulaC26H28ClF4N5O2
Molecular Weight553.99 g/mol
Exact Mass553.19
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
SMILESCCN1CCCN(c2ccc3nc(-c4ccc(F)c(Cl)c4)n(CC(=O)N[C@@H](C)C(F)(F)F)c(=O)c3c2)CC1
InChIInChI=1S/C26H28ClF4N5O2/c1-3-34-9-4-10-35(12-11-34)18-6-8-22-19(14-18)25(38)36(15-23(37)32-16(2)26(29,30)31)24(33-22)17-5-7-21(28)20(27)13-17/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,32,37)/t16-/m0/s1
InChIKeyCCFKNEYUCWMVPJ-INIZCTEOSA-N
XLogP4.45
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.99
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide with MolForge

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Related Compounds

tert-butyl 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
CID 67416386
2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518979
2-[2-(3,5-dichlorophenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 59518966
2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 59519036
2-[2-(3-chlorophenyl)-4-oxo-6-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 67417723
tert-butyl 2-[6-(3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-3-yl]acetate
CID 90878419
2-[2-(3,5-dimethoxyphenyl)-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 24965442
2-[6-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
CID 59519045
tert-butyl 2-[2-(3-chloro-4-fluorophenyl)-6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-4-oxoquinazolin-3-yl]acetate
CID 67417921
2-[6-[3-chloro-5-[(dimethylamino)methyl]phenyl]-2-(3-chloro-4-fluorophenyl)-4-oxopyrido[2,3-d]pyrimidin-3-yl]-N-propan-2-ylacetamide
CID 25216617
2-[2-(3-chlorophenyl)-4-oxo-6-[2-(piperidin-1-ylmethyl)cyclopropyl]quinazolin-3-yl]-N-propan-2-ylacetamide
CID 118915232
2-[4-oxo-6-(3-piperidin-1-ylpropoxy)-2-[3-(trifluoromethoxy)phenyl]quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68521682

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide (CID 59518941) is 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is CCN1CCCN(c2ccc3nc(-c4ccc(F)c(Cl)c4)n(CC(=O)N[C@@H](C)C(F)(F)F)c(=O)c3c2)CC1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
The InChIKey is CCFKNEYUCWMVPJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H28ClF4N5O2/c1-3-34-9-4-10-35(12-11-34)18-6-8-22-19(14-18)25(38)36(15-23(37)32-16(2)26(29,30)31)24(33-22)17-5-7-21(28)20(27)13-17/h5-8,13-14,16H,3-4,9-12,15H2,1-2H3,(H,32,37)/t16-/m0/s1.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide?
2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide has a molecular weight of 553.99 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)-6-(4-ethyl-1,4-diazepan-1-yl)-4-oxoquinazolin-3-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide is sourced from PubChem (CID 59518941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).