1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid

C20H17F3N4O4 — CID 118677855

IUPAC1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(F)ccc(CCC(N)=O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H17F3N4O4/c1-9(25-20(30)31)18-26-17-14(23)4-2-10(3-5-15(24)28)16(17)19(29)27(18)13-7-11(21)6-12(22)8-13/h2,4,6-9,25H,3,5H2,1H3,(H2,24,28)(H,30,31)
InChIKeyYJTUWMAVJYUIHR-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.55
Rot. Bonds6

About 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid

1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid (PubChem CID 118677855) has the molecular formula C20H17F3N4O4 and a molecular weight of 434.37 g/mol. Its IUPAC name is 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid.

Molecular Properties

Compound Name1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
PubChem CID118677855
Molecular FormulaC20H17F3N4O4
Molecular Weight434.37 g/mol
Exact Mass434.12
IUPAC Name1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid
SMILESCC(NC(=O)O)c1nc2c(F)ccc(CCC(N)=O)c2c(=O)n1-c1cc(F)cc(F)c1
InChIInChI=1S/C20H17F3N4O4/c1-9(25-20(30)31)18-26-17-14(23)4-2-10(3-5-15(24)28)16(17)19(29)27(18)13-7-11(21)6-12(22)8-13/h2,4,6-9,25H,3,5H2,1H3,(H2,24,28)(H,30,31)
InChIKeyYJTUWMAVJYUIHR-UHFFFAOYSA-N
XLogP2.55
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid with MolForge

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Related Compounds

2-[(1S)-1-aminoethyl]-3-(3,5-difluorophenyl)-8-fluoro-5-methylquinazolin-4-one
CID 90234981
1-[5-(difluoromethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90233135
4-[2-(1-aminoethyl)-3-(3,5-difluorophenyl)-4-oxoquinazolin-5-yl]butanoic acid
CID 118677599
1-[5,8-difluoro-4-oxo-3-(1H-pyrazol-5-yl)quinazolin-2-yl]ethylcarbamic acid
CID 118576203
tert-butyl N-[1-(5,8-difluoro-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 90232844
tert-butyl N-[(1S)-1-[3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235481
tert-butyl N-[1-[5,8-dichloro-3-(3,5-difluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235571
1-[5-chloro-8-fluoro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556694
1-(5-carbamoyl-4-oxo-3-phenylquinazolin-2-yl)ethylcarbamic acid
CID 90235066
1-[5-chloro-3-(4-fluoro-3-methoxyphenyl)-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 90235723
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
1-[3-[2-(1-aminoethyl)-5,8-difluoro-4-oxoquinazolin-3-yl]phenyl]-3-ethylurea
CID 118571313

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The IUPAC name of 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid (CID 118677855) is 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid.
What is the SMILES notation for 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The canonical SMILES for 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid is CC(NC(=O)O)c1nc2c(F)ccc(CCC(N)=O)c2c(=O)n1-c1cc(F)cc(F)c1.
What is the InChIKey of 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid?
The InChIKey is YJTUWMAVJYUIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O4/c1-9(25-20(30)31)18-26-17-14(23)4-2-10(3-5-15(24)28)16(17)19(29)27(18)13-7-11(21)6-12(22)8-13/h2,4,6-9,25H,3,5H2,1H3,(H2,24,28)(H,30,31).
What are the key properties of 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid?
1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid has a molecular weight of 434.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-3-oxopropyl)-3-(3,5-difluorophenyl)-8-fluoro-4-oxoquinazolin-2-yl]ethylcarbamic acid is sourced from PubChem (CID 118677855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).