2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide

C30H36F4N6O3 — CID 68647868

IUPAC2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide
SMILESCC(C)NC(=O)C(CC(N)=O)n1c(-c2ccc(C(F)(F)F)cc2F)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C30H36F4N6O3/c1-17(2)36-28(42)25(16-26(35)41)40-27(21-8-6-19(14-23(21)31)30(32,33)34)37-24-9-7-20(15-22(24)29(40)43)39-11-5-10-38(12-13-39)18(3)4/h6-9,14-15,17-18,25H,5,10-13,16H2,1-4H3,(H2,35,41)(H,36,42)
InChIKeyXLLPYTVFPQFHQU-UHFFFAOYSA-N
MW604.65 g/mol
LogP4.08
Rot. Bonds8

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

2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide (PubChem CID 68647868) has the molecular formula C30H36F4N6O3 and a molecular weight of 604.65 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide
PubChem CID68647868
Molecular FormulaC30H36F4N6O3
Molecular Weight604.65 g/mol
Exact Mass604.28
IUPAC Name2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide
SMILESCC(C)NC(=O)C(CC(N)=O)n1c(-c2ccc(C(F)(F)F)cc2F)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O
InChIInChI=1S/C30H36F4N6O3/c1-17(2)36-28(42)25(16-26(35)41)40-27(21-8-6-19(14-23(21)31)30(32,33)34)37-24-9-7-20(15-22(24)29(40)43)39-11-5-10-38(12-13-39)18(3)4/h6-9,14-15,17-18,25H,5,10-13,16H2,1-4H3,(H2,35,41)(H,36,42)
InChIKeyXLLPYTVFPQFHQU-UHFFFAOYSA-N
XLogP4.08
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide?
The IUPAC name of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide (CID 68647868) is 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide.
What is the SMILES notation for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide?
The canonical SMILES for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide is CC(C)NC(=O)C(CC(N)=O)n1c(-c2ccc(C(F)(F)F)cc2F)nc2ccc(N3CCCN(C(C)C)CC3)cc2c1=O.
What is the InChIKey of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide?
The InChIKey is XLLPYTVFPQFHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N6O3/c1-17(2)36-28(42)25(16-26(35)41)40-27(21-8-6-19(14-23(21)31)30(32,33)34)37-24-9-7-20(15-22(24)29(40)43)39-11-5-10-38(12-13-39)18(3)4/h6-9,14-15,17-18,25H,5,10-13,16H2,1-4H3,(H2,35,41)(H,36,42).
What are the key properties of 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide?
2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide has a molecular weight of 604.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-6-(4-propan-2-yl-1,4-diazepan-1-yl)quinazolin-3-yl]-N-propan-2-ylbutanediamide is sourced from PubChem (CID 68647868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).