6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one

C26H27F3N4O3 — CID 159708033

IUPAC6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one
SMILESCC(=O)N1CCCN(c2ccc3ncn(CC(=O)CCc4ccc(C(F)(F)F)cc4)c(=O)c3c2)CC1
InChIInChI=1S/C26H27F3N4O3/c1-18(34)31-11-2-12-32(14-13-31)21-8-10-24-23(15-21)25(36)33(17-30-24)16-22(35)9-5-19-3-6-20(7-4-19)26(27,28)29/h3-4,6-8,10,15,17H,2,5,9,11-14,16H2,1H3
InChIKeyMYLXXPQPUXHQDC-UHFFFAOYSA-N
MW500.52 g/mol
LogP3.68
Rot. Bonds6

About 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one

6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one (PubChem CID 159708033) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one.

Molecular Properties

Compound Name6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one
PubChem CID159708033
Molecular FormulaC26H27F3N4O3
Molecular Weight500.52 g/mol
Exact Mass500.20
IUPAC Name6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one
SMILESCC(=O)N1CCCN(c2ccc3ncn(CC(=O)CCc4ccc(C(F)(F)F)cc4)c(=O)c3c2)CC1
InChIInChI=1S/C26H27F3N4O3/c1-18(34)31-11-2-12-32(14-13-31)21-8-10-24-23(15-21)25(36)33(17-30-24)16-22(35)9-5-19-3-6-20(7-4-19)26(27,28)29/h3-4,6-8,10,15,17H,2,5,9,11-14,16H2,1H3
InChIKeyMYLXXPQPUXHQDC-UHFFFAOYSA-N
XLogP3.68
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one?
The IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one (CID 159708033) is 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one.
What is the SMILES notation for 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one?
The canonical SMILES for 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one is CC(=O)N1CCCN(c2ccc3ncn(CC(=O)CCc4ccc(C(F)(F)F)cc4)c(=O)c3c2)CC1.
What is the InChIKey of 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one?
The InChIKey is MYLXXPQPUXHQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-18(34)31-11-2-12-32(14-13-31)21-8-10-24-23(15-21)25(36)33(17-30-24)16-22(35)9-5-19-3-6-20(7-4-19)26(27,28)29/h3-4,6-8,10,15,17H,2,5,9,11-14,16H2,1H3.
What are the key properties of 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one?
6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one has a molecular weight of 500.52 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-1,4-diazepan-1-yl)-3-[2-oxo-4-[4-(trifluoromethyl)phenyl]butyl]quinazolin-4-one is sourced from PubChem (CID 159708033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).