4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline

C21H23ClN4 — CID 112843812

IUPAC4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline
SMILESCc1ccc2ncnc(N3CCCN(Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C21H23ClN4/c1-16-3-8-20-19(13-16)21(24-15-23-20)26-10-2-9-25(11-12-26)14-17-4-6-18(22)7-5-17/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeySQUNCKGPWITMGN-UHFFFAOYSA-N
MW366.90 g/mol
LogP4.30
Rot. Bonds3

About 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline

4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline (PubChem CID 112843812) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline
PubChem CID112843812
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline
SMILESCc1ccc2ncnc(N3CCCN(Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C21H23ClN4/c1-16-3-8-20-19(13-16)21(24-15-23-20)26-10-2-9-25(11-12-26)14-17-4-6-18(22)7-5-17/h3-8,13,15H,2,9-12,14H2,1H3
InChIKeySQUNCKGPWITMGN-UHFFFAOYSA-N
XLogP4.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.90
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 177373905
6-chloro-4-(4-ethylpiperazin-1-yl)quinazoline
CID 24742050
7-chloro-4-(4-ethyl-1,4-diazepan-1-yl)quinazoline
CID 86933291
4-(4-benzylpiperazin-1-yl)-6-iodoquinazoline
CID 1191450
6-(4-chlorophenyl)-4-piperidin-1-ylquinazoline
CID 69016475
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 154575798
1-[4-(6-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 171328778
2-[4-(6,7-dimethylquinazolin-4-yl)-1,4-diazepan-1-yl]ethanamine
CID 160817800
trans-(1S,2S)-2-[4-(6-methylquinazolin-4-yl)piperazin-1-yl]cyclohexan-1-ol
CID 56853258
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-6-fluoroquinazoline
CID 78901448
4-[[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methyl]-1,2-oxazole
CID 126896178
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-ethylquinazoline
CID 21002637

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline (CID 112843812) is 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline is Cc1ccc2ncnc(N3CCCN(Cc4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline?
The InChIKey is SQUNCKGPWITMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-16-3-8-20-19(13-16)21(24-15-23-20)26-10-2-9-25(11-12-26)14-17-4-6-18(22)7-5-17/h3-8,13,15H,2,9-12,14H2,1H3.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline?
4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline has a molecular weight of 366.90 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-6-methylquinazoline is sourced from PubChem (CID 112843812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).