6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one

C23H25BrN4O3 — CID 38916469

IUPAC6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCOc1ccc(CN2CCCN(C(=O)Cn3cnc4ccc(Br)cc4c3=O)CC2)cc1
InChIInChI=1S/C23H25BrN4O3/c1-31-19-6-3-17(4-7-19)14-26-9-2-10-27(12-11-26)22(29)15-28-16-25-21-8-5-18(24)13-20(21)23(28)30/h3-8,13,16H,2,9-12,14-15H2,1H3
InChIKeyNFLATELFULTKMY-UHFFFAOYSA-N
MW485.38 g/mol
LogP2.90
Rot. Bonds5

About 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one

6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one (PubChem CID 38916469) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one
PubChem CID38916469
Molecular FormulaC23H25BrN4O3
Molecular Weight485.38 g/mol
Exact Mass484.11
IUPAC Name6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one
SMILESCOc1ccc(CN2CCCN(C(=O)Cn3cnc4ccc(Br)cc4c3=O)CC2)cc1
InChIInChI=1S/C23H25BrN4O3/c1-31-19-6-3-17(4-7-19)14-26-9-2-10-27(12-11-26)22(29)15-28-16-25-21-8-5-18(24)13-20(21)23(28)30/h3-8,13,16H,2,9-12,14-15H2,1H3
InChIKeyNFLATELFULTKMY-UHFFFAOYSA-N
XLogP2.90
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 39447640
6-bromo-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]quinazolin-4-one
CID 56519020
methyl 1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]piperidine-4-carboxylate
CID 7886638
6-bromo-3-(2-oxo-2-piperazin-1-ylethyl)quinazolin-4-one
CID 62050317
6-bromo-3-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 119561032
1-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 30954023
4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55718407
3-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-6-bromoquinazolin-4-one
CID 119378564
(5-bromo-1-benzofuran-2-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 46438689
2-[4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 39934425
6-bromo-3-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]quinazolin-4-one
CID 51196186
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 35273467

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one (CID 38916469) is 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one is COc1ccc(CN2CCCN(C(=O)Cn3cnc4ccc(Br)cc4c3=O)CC2)cc1.
What is the InChIKey of 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
The InChIKey is NFLATELFULTKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c1-31-19-6-3-17(4-7-19)14-26-9-2-10-27(12-11-26)22(29)15-28-16-25-21-8-5-18(24)13-20(21)23(28)30/h3-8,13,16H,2,9-12,14-15H2,1H3.
What are the key properties of 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one?
6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one has a molecular weight of 485.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]quinazolin-4-one is sourced from PubChem (CID 38916469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).