6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one

C22H25BrN6O2 — CID 55618026

IUPAC6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C22H25BrN6O2/c23-15-7-8-17-16(13-15)22(31)27(14-24-17)12-9-20(30)28-11-4-5-18(28)21-26-25-19-6-2-1-3-10-29(19)21/h7-8,13-14,18H,1-6,9-12H2
InChIKeyGZEKYFPJMBFOGF-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.23
Rot. Bonds4

About 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one

6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one (PubChem CID 55618026) has the molecular formula C22H25BrN6O2 and a molecular weight of 485.39 g/mol. Its IUPAC name is 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
PubChem CID55618026
Molecular FormulaC22H25BrN6O2
Molecular Weight485.39 g/mol
Exact Mass484.12
IUPAC Name6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one
SMILESO=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCCC1c1nnc2n1CCCCC2
InChIInChI=1S/C22H25BrN6O2/c23-15-7-8-17-16(13-15)22(31)27(14-24-17)12-9-20(30)28-11-4-5-18(28)21-26-25-19-6-2-1-3-10-29(19)21/h7-8,13-14,18H,1-6,9-12H2
InChIKeyGZEKYFPJMBFOGF-UHFFFAOYSA-N
XLogP3.23
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-3-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 42938979
3-[3-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-6-bromoquinazolin-4-one
CID 124702225
2-(3-bromophenoxy)-1-[(2R)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]ethanone
CID 51728745
6-bromo-3-[3-[(3R)-3-methylpiperidin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 31069717
6-bromo-3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]quinazolin-4-one
CID 55509282
3-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-6-bromoquinazolin-4-one;hydrochloride
CID 119376047
(2S)-1-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119365735
3-[3-oxo-3-(2-phenylpyrrolidin-1-yl)propyl]quinazolin-4-one
CID 51319060
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 51938535
3-pyridin-2-yl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 56821908
3-(3,4-difluorophenyl)-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 55618338
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
CID 31122265

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
The IUPAC name of 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one (CID 55618026) is 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
The canonical SMILES for 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one is O=C(CCn1cnc2ccc(Br)cc2c1=O)N1CCCC1c1nnc2n1CCCCC2.
What is the InChIKey of 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
The InChIKey is GZEKYFPJMBFOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O2/c23-15-7-8-17-16(13-15)22(31)27(14-24-17)12-9-20(30)28-11-4-5-18(28)21-26-25-19-6-2-1-3-10-29(19)21/h7-8,13-14,18H,1-6,9-12H2.
What are the key properties of 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one?
6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one has a molecular weight of 485.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-oxo-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]quinazolin-4-one is sourced from PubChem (CID 55618026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).