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

C23H22ClN7O2 — CID 137137591

IUPAC6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H22ClN7O2/c1-15-3-6-20(31-25-7-8-26-31)18(13-15)22(33)29-9-2-10-30(12-11-29)23-27-19-5-4-16(24)14-17(19)21(32)28-23/h3-8,13-14H,2,9-12H2,1H3,(H,27,28,32)
InChIKeyPKNMJDVLHAXVPL-UHFFFAOYSA-N
MW463.93 g/mol
LogP2.82
Rot. Bonds3

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

6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (PubChem CID 137137591) has the molecular formula C23H22ClN7O2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
PubChem CID137137591
Molecular FormulaC23H22ClN7O2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c1
InChIInChI=1S/C23H22ClN7O2/c1-15-3-6-20(31-25-7-8-26-31)18(13-15)22(33)29-9-2-10-30(12-11-29)23-27-19-5-4-16(24)14-17(19)21(32)28-23/h3-8,13-14H,2,9-12H2,1H3,(H,27,28,32)
InChIKeyPKNMJDVLHAXVPL-UHFFFAOYSA-N
XLogP2.82
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one (CID 137137591) is 6-chloro-2-[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-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4ccc(Cl)cc4c(=O)[nH]3)CC2)c1.
What is the InChIKey of 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
The InChIKey is PKNMJDVLHAXVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O2/c1-15-3-6-20(31-25-7-8-26-31)18(13-15)22(33)29-9-2-10-30(12-11-29)23-27-19-5-4-16(24)14-17(19)21(32)28-23/h3-8,13-14H,2,9-12H2,1H3,(H,27,28,32).
What are the key properties of 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one?
6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one has a molecular weight of 463.93 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-[5-methyl-2-(triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 137137591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).