4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline

C22H22F3N3 — CID 10178133

IUPAC4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline
SMILESCc1nc(N2CCCCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C22H22F3N3/c1-15-26-20-14-17(16-7-6-8-18(13-16)22(23,24)25)9-10-19(20)21(27-15)28-11-4-2-3-5-12-28/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyIBDGJNBACMWLOR-UHFFFAOYSA-N
MW385.43 g/mol
LogP6.00
Rot. Bonds2

About 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline

4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline (PubChem CID 10178133) has the molecular formula C22H22F3N3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline
PubChem CID10178133
Molecular FormulaC22H22F3N3
Molecular Weight385.43 g/mol
Exact Mass385.18
IUPAC Name4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline
SMILESCc1nc(N2CCCCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2n1
InChIInChI=1S/C22H22F3N3/c1-15-26-20-14-17(16-7-6-8-18(13-16)22(23,24)25)9-10-19(20)21(27-15)28-11-4-2-3-5-12-28/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyIBDGJNBACMWLOR-UHFFFAOYSA-N
XLogP6.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.43
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline?
The IUPAC name of 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline (CID 10178133) is 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline.
What is the SMILES notation for 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline?
The canonical SMILES for 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline is Cc1nc(N2CCCCCC2)c2ccc(-c3cccc(C(F)(F)F)c3)cc2n1.
What is the InChIKey of 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline?
The InChIKey is IBDGJNBACMWLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3/c1-15-26-20-14-17(16-7-6-8-18(13-16)22(23,24)25)9-10-19(20)21(27-15)28-11-4-2-3-5-12-28/h6-10,13-14H,2-5,11-12H2,1H3.
What are the key properties of 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline?
4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline has a molecular weight of 385.43 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-methyl-7-[3-(trifluoromethyl)phenyl]quinazoline is sourced from PubChem (CID 10178133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).