2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one

C22H26N4O2 — CID 56668337

IUPAC2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(CN2CCCNCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H26N4O2/c1-2-28-20-11-6-5-10-19(20)26-21(16-25-14-7-12-23-13-15-25)24-18-9-4-3-8-17(18)22(26)27/h3-6,8-11,23H,2,7,12-16H2,1H3
InChIKeyKQKLUZQUFDIROG-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.58
Rot. Bonds5

About 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one

2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one (PubChem CID 56668337) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one
PubChem CID56668337
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one
SMILESCCOc1ccccc1-n1c(CN2CCCNCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H26N4O2/c1-2-28-20-11-6-5-10-19(20)26-21(16-25-14-7-12-23-13-15-25)24-18-9-4-3-8-17(18)22(26)27/h3-6,8-11,23H,2,7,12-16H2,1H3
InChIKeyKQKLUZQUFDIROG-UHFFFAOYSA-N
XLogP2.58
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethoxyphenyl)-2-(1-piperazinylmethyl)-4(3H)-quinazolinone
CID 11559627
N-(2-Methoxyphenyl)-4-{[3-(4-Oxo-3,4-Dihydroquinazolin-2-Yl)propanoyl]amino}benzamide
CID 135566794
2-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propylamino}-N,N-dimethylbenzamide
CID 10572854
2-Ethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 11516387
8-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 23151331
2-Methyl-3-[4-({3-[(3S)-3-methyl-1-piperidinyl]propyl}oxy)phenyl]-4(3H)-quinazolinone
CID 24951038
2-phenoxymethyl-3H-quinazolin-4-one
CID 135416161
2-Isopropyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948945
7-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24948948
2,8-Dimethyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951192
6-Fluoro-2-methyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951348
2-Propyl-3-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone
CID 24951351

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one (CID 56668337) is 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one is CCOc1ccccc1-n1c(CN2CCCNCC2)nc2ccccc2c1=O.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one?
The InChIKey is KQKLUZQUFDIROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-2-28-20-11-6-5-10-19(20)26-21(16-25-14-7-12-23-13-15-25)24-18-9-4-3-8-17(18)22(26)27/h3-6,8-11,23H,2,7,12-16H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one?
2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one has a molecular weight of 378.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-3-(2-ethoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 56668337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).