6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one

C24H24ClN7O2 — CID 137137592

IUPAC6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccc(Cl)cc4c(=O)[nH]3)CCC2C)c1
InChIInChI=1S/C24H24ClN7O2/c1-15-3-6-21(32-26-8-9-27-32)19(13-15)23(34)31-12-11-30(10-7-16(31)2)24-28-20-5-4-17(25)14-18(20)22(33)29-24/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3,(H,28,29,33)
InChIKeyXXADCEYDQLQNKI-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.21
Rot. Bonds3

About 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one

6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (PubChem CID 137137592) has the molecular formula C24H24ClN7O2 and a molecular weight of 477.96 g/mol. Its IUPAC name is 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
PubChem CID137137592
Molecular FormulaC24H24ClN7O2
Molecular Weight477.96 g/mol
Exact Mass477.17
IUPAC Name6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccc(Cl)cc4c(=O)[nH]3)CCC2C)c1
InChIInChI=1S/C24H24ClN7O2/c1-15-3-6-21(32-26-8-9-27-32)19(13-15)23(34)31-12-11-30(10-7-16(31)2)24-28-20-5-4-17(25)14-18(20)22(33)29-24/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3,(H,28,29,33)
InChIKeyXXADCEYDQLQNKI-UHFFFAOYSA-N
XLogP3.21
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (CID 137137592) is 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4ccc(Cl)cc4c(=O)[nH]3)CCC2C)c1.
What is the InChIKey of 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The InChIKey is XXADCEYDQLQNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN7O2/c1-15-3-6-21(32-26-8-9-27-32)19(13-15)23(34)31-12-11-30(10-7-16(31)2)24-28-20-5-4-17(25)14-18(20)22(33)29-24/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3,(H,28,29,33).
What are the key properties of 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one has a molecular weight of 477.96 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137137592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).