[4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C23H22FN7O — CID 46883808

IUPAC[4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1
InChIInChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3
InChIKeySLUPAIOEVWITQU-UHFFFAOYSA-N
MW431.48 g/mol
LogP3.01
Rot. Bonds3

About [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 46883808) has the molecular formula C23H22FN7O and a molecular weight of 431.48 g/mol. Its IUPAC name is [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID46883808
Molecular FormulaC23H22FN7O
Molecular Weight431.48 g/mol
Exact Mass431.19
IUPAC Name[4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1
InChIInChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3
InChIKeySLUPAIOEVWITQU-UHFFFAOYSA-N
XLogP3.01
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 46883808) is [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3ncc4cc(F)ccc4n3)CC2)c1.
What is the InChIKey of [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is SLUPAIOEVWITQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7O/c1-16-3-6-21(31-26-7-8-27-31)19(13-16)22(32)29-9-2-10-30(12-11-29)23-25-15-17-14-18(24)4-5-20(17)28-23/h3-8,13-15H,2,9-12H2,1H3.
What are the key properties of [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 431.48 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoroquinazolin-2-yl)-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 46883808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).