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

C25H27N7O2 — CID 137137554

IUPAC5-methyl-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(c3nc4cccc(C)c4c(=O)[nH]3)CCC2C)c1
InChIInChI=1S/C25H27N7O2/c1-16-7-8-21(32-26-10-11-27-32)19(15-16)24(34)31-14-13-30(12-9-18(31)3)25-28-20-6-4-5-17(2)22(20)23(33)29-25/h4-8,10-11,15,18H,9,12-14H2,1-3H3,(H,28,29,33)
InChIKeyTZXSWNFONWAHGA-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.86
Rot. Bonds3

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

5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (PubChem CID 137137554) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
PubChem CID137137554
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name5-methyl-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(c3nc4cccc(C)c4c(=O)[nH]3)CCC2C)c1
InChIInChI=1S/C25H27N7O2/c1-16-7-8-21(32-26-10-11-27-32)19(15-16)24(34)31-14-13-30(12-9-18(31)3)25-28-20-6-4-5-17(2)22(20)23(33)29-25/h4-8,10-11,15,18H,9,12-14H2,1-3H3,(H,28,29,33)
InChIKeyTZXSWNFONWAHGA-UHFFFAOYSA-N
XLogP2.86
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (CID 137137554) is 5-methyl-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 5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 5-methyl-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(c3nc4cccc(C)c4c(=O)[nH]3)CCC2C)c1.
What is the InChIKey of 5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The InChIKey is TZXSWNFONWAHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-16-7-8-21(32-26-10-11-27-32)19(15-16)24(34)31-14-13-30(12-9-18(31)3)25-28-20-6-4-5-17(2)22(20)23(33)29-25/h4-8,10-11,15,18H,9,12-14H2,1-3H3,(H,28,29,33).
What are the key properties of 5-methyl-2-[5-methyl-4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
5-methyl-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 457.54 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-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 137137554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).