N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide

C29H26F4N4O4 — CID 138505488

IUPACN-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3c(F)c(-c4ccccc4)ccc3c2=O)ccc1OC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C29H26F4N4O4/c1-18(36-12-5-14-40-15-13-36)27(38)35-23-16-20(8-11-24(23)41-29(31,32)33)37-17-34-26-22(28(37)39)10-9-21(25(26)30)19-6-3-2-4-7-19/h2-4,6-11,16-18H,5,12-15H2,1H3,(H,35,38)
InChIKeyJYCQPULRBJJZJS-UHFFFAOYSA-N
MW570.54 g/mol
LogP5.14
Rot. Bonds6

About N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide

N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide (PubChem CID 138505488) has the molecular formula C29H26F4N4O4 and a molecular weight of 570.54 g/mol. Its IUPAC name is N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide.

Molecular Properties

Compound NameN-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide
PubChem CID138505488
Molecular FormulaC29H26F4N4O4
Molecular Weight570.54 g/mol
Exact Mass570.19
IUPAC NameN-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide
SMILESCC(C(=O)Nc1cc(-n2cnc3c(F)c(-c4ccccc4)ccc3c2=O)ccc1OC(F)(F)F)N1CCCOCC1
InChIInChI=1S/C29H26F4N4O4/c1-18(36-12-5-14-40-15-13-36)27(38)35-23-16-20(8-11-24(23)41-29(31,32)33)37-17-34-26-22(28(37)39)10-9-21(25(26)30)19-6-3-2-4-7-19/h2-4,6-11,16-18H,5,12-15H2,1H3,(H,35,38)
InChIKeyJYCQPULRBJJZJS-UHFFFAOYSA-N
XLogP5.14
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide?
The IUPAC name of N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide (CID 138505488) is N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide.
What is the SMILES notation for N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide?
The canonical SMILES for N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide is CC(C(=O)Nc1cc(-n2cnc3c(F)c(-c4ccccc4)ccc3c2=O)ccc1OC(F)(F)F)N1CCCOCC1.
What is the InChIKey of N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide?
The InChIKey is JYCQPULRBJJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O4/c1-18(36-12-5-14-40-15-13-36)27(38)35-23-16-20(8-11-24(23)41-29(31,32)33)37-17-34-26-22(28(37)39)10-9-21(25(26)30)19-6-3-2-4-7-19/h2-4,6-11,16-18H,5,12-15H2,1H3,(H,35,38).
What are the key properties of N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide?
N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide has a molecular weight of 570.54 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(8-fluoro-4-oxo-7-phenylquinazolin-3-yl)-2-(trifluoromethoxy)phenyl]-2-(1,4-oxazepan-4-yl)propanamide is sourced from PubChem (CID 138505488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).