2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide

C28H33ClF3N5O2 — CID 59519036

IUPAC2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cc(Cl)cc(C(F)(F)F)c2)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C28H33ClF3N5O2/c1-17(2)33-25(38)16-37-26(19-12-20(28(30,31)32)14-21(29)13-19)34-24-7-6-22(15-23(24)27(37)39)36-9-5-8-35(10-11-36)18(3)4/h6-7,12-15,17-18H,5,8-11,16H2,1-4H3,(H,33,38)
InChIKeyPPYFLKADNGRURF-UHFFFAOYSA-N
MW564.05 g/mol
LogP5.18
Rot. Bonds6

About 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide

2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide (PubChem CID 59519036) has the molecular formula C28H33ClF3N5O2 and a molecular weight of 564.05 g/mol. Its IUPAC name is 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
PubChem CID59519036
Molecular FormulaC28H33ClF3N5O2
Molecular Weight564.05 g/mol
Exact Mass563.23
IUPAC Name2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(-c2cc(Cl)cc(C(F)(F)F)c2)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C28H33ClF3N5O2/c1-17(2)33-25(38)16-37-26(19-12-20(28(30,31)32)14-21(29)13-19)34-24-7-6-22(15-23(24)27(37)39)36-9-5-8-35(10-11-36)18(3)4/h6-7,12-15,17-18H,5,8-11,16H2,1-4H3,(H,33,38)
InChIKeyPPYFLKADNGRURF-UHFFFAOYSA-N
XLogP5.18
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.05
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide (CID 59519036) is 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(-c2cc(Cl)cc(C(F)(F)F)c2)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O.
What is the InChIKey of 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
The InChIKey is PPYFLKADNGRURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N5O2/c1-17(2)33-25(38)16-37-26(19-12-20(28(30,31)32)14-21(29)13-19)34-24-7-6-22(15-23(24)27(37)39)36-9-5-8-35(10-11-36)18(3)4/h6-7,12-15,17-18H,5,8-11,16H2,1-4H3,(H,33,38).
What are the key properties of 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide?
2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide has a molecular weight of 564.05 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-chloro-5-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 59519036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).