2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

C28H36FN5O4 — CID 59518979

IUPAC2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOCCN1CCCN(c2ccc3nc(-c4ccc(F)c(OC)c4)n(CC(=O)NC(C)C)c(=O)c3c2)CC1
InChIInChI=1S/C28H36FN5O4/c1-19(2)30-26(35)18-34-27(20-6-8-23(29)25(16-20)38-4)31-24-9-7-21(17-22(24)28(34)36)33-11-5-10-32(12-13-33)14-15-37-3/h6-9,16-17,19H,5,10-15,18H2,1-4H3,(H,30,35)
InChIKeyKQSRRPNZMUXNMH-UHFFFAOYSA-N
MW525.63 g/mol
LogP2.89
Rot. Bonds9

About 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide

2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 59518979) has the molecular formula C28H36FN5O4 and a molecular weight of 525.63 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID59518979
Molecular FormulaC28H36FN5O4
Molecular Weight525.63 g/mol
Exact Mass525.28
IUPAC Name2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCOCCN1CCCN(c2ccc3nc(-c4ccc(F)c(OC)c4)n(CC(=O)NC(C)C)c(=O)c3c2)CC1
InChIInChI=1S/C28H36FN5O4/c1-19(2)30-26(35)18-34-27(20-6-8-23(29)25(16-20)38-4)31-24-9-7-21(17-22(24)28(34)36)33-11-5-10-32(12-13-33)14-15-37-3/h6-9,16-17,19H,5,10-15,18H2,1-4H3,(H,30,35)
InChIKeyKQSRRPNZMUXNMH-UHFFFAOYSA-N
XLogP2.89
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
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-[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-[6-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-3-yl]-N-(2-methylpropyl)acetamide
CID 59518986
N-tert-butyl-2-[2-(4-fluoro-3-methoxyphenyl)-4-oxo-6-[3-(pyrrolidin-1-ylmethyl)phenyl]quinazolin-3-yl]acetamide
CID 68523698
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 4-[3-[2-(tert-butylamino)-2-oxoethyl]-2-(3-chloro-4-fluorophenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
CID 67416386
tert-butyl 4-[3-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)-2-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-6-yl]-1,4-diazepane-1-carboxylate
CID 67426113
2-[2-(3-methoxyphenyl)-4-oxo-6-(4-pyrrolidin-1-ylbut-1-enyl)quinazolin-3-yl]-N-propan-2-ylacetamide
CID 68522664
2-[3-(4-fluoro-3-methoxyphenyl)-7-hydroxy-1-oxoisoquinolin-2-yl]-N-propan-2-ylacetamide
CID 67121478

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 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) is 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is COCCN1CCCN(c2ccc3nc(-c4ccc(F)c(OC)c4)n(CC(=O)NC(C)C)c(=O)c3c2)CC1.
What is the InChIKey of 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is KQSRRPNZMUXNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O4/c1-19(2)30-26(35)18-34-27(20-6-8-23(29)25(16-20)38-4)31-24-9-7-21(17-22(24)28(34)36)33-11-5-10-32(12-13-33)14-15-37-3/h6-9,16-17,19H,5,10-15,18H2,1-4H3,(H,30,35).
What are the key properties of 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide?
2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 525.63 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-3-methoxyphenyl)-6-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-4-oxoquinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 59518979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).