[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate

C16H17ClFN3O4 — CID 175391526

IUPAC[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate
SMILESC[C@H](OC(N)=O)c1nc2cccc(Cl)c2c(=O)n1C1CC(F)(CO)C1
InChIInChI=1S/C16H17ClFN3O4/c1-8(25-15(19)24)13-20-11-4-2-3-10(17)12(11)14(23)21(13)9-5-16(18,6-9)7-22/h2-4,8-9,22H,5-7H2,1H3,(H2,19,24)/t8-,9?,16?/m0/s1
InChIKeyIMFKLNLXYYUQFA-KDTSGRLYSA-N
MW369.78 g/mol
LogP2.24
Rot. Bonds4

About [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate

[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate (PubChem CID 175391526) has the molecular formula C16H17ClFN3O4 and a molecular weight of 369.78 g/mol. Its IUPAC name is [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate
PubChem CID175391526
Molecular FormulaC16H17ClFN3O4
Molecular Weight369.78 g/mol
Exact Mass369.09
IUPAC Name[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate
SMILESC[C@H](OC(N)=O)c1nc2cccc(Cl)c2c(=O)n1C1CC(F)(CO)C1
InChIInChI=1S/C16H17ClFN3O4/c1-8(25-15(19)24)13-20-11-4-2-3-10(17)12(11)14(23)21(13)9-5-16(18,6-9)7-22/h2-4,8-9,22H,5-7H2,1H3,(H2,19,24)/t8-,9?,16?/m0/s1
InChIKeyIMFKLNLXYYUQFA-KDTSGRLYSA-N
XLogP2.24
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.78
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate with MolForge

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Related Compounds

[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]carbamic acid
CID 175511948
5-chloro-3-cyclopentyl-2-(4-methylpentan-2-yl)quinazolin-4-one
CID 123674894
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
[(1S)-1-[5-chloro-4-oxo-3-(oxolan-3-yl)quinazolin-2-yl]ethyl]carbamic acid
CID 118573836
[(1S)-1-[5-chloro-4-oxo-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-2-yl]ethyl]carbamic acid
CID 118572369
2-[(1S)-1-aminoethyl]-5-chloro-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]quinazolin-4-one
CID 118572366
2-(1-aminopropyl)-3-cyclopropyl-5-(3-hydroxyprop-1-ynyl)quinazolin-4-one
CID 139327885
3-amino-2-(1-aminoethyl)-5-chloroquinazolin-4-one
CID 123454317
tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
3-(7-chloro-1-cyclopropylbenzimidazol-2-yl)-2-methylbutanoic acid
CID 103499872
2-(1-aminoethyl)-5-chloro-3-(2-ethoxyethyl)quinazolin-4-one
CID 118573947

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate?
The IUPAC name of [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate (CID 175391526) is [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate.
What is the SMILES notation for [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate?
The canonical SMILES for [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate is C[C@H](OC(N)=O)c1nc2cccc(Cl)c2c(=O)n1C1CC(F)(CO)C1.
What is the InChIKey of [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate?
The InChIKey is IMFKLNLXYYUQFA-KDTSGRLYSA-N. The full InChI is InChI=1S/C16H17ClFN3O4/c1-8(25-15(19)24)13-20-11-4-2-3-10(17)12(11)14(23)21(13)9-5-16(18,6-9)7-22/h2-4,8-9,22H,5-7H2,1H3,(H2,19,24)/t8-,9?,16?/m0/s1.
What are the key properties of [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate?
[(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate has a molecular weight of 369.78 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-chloro-3-[3-fluoro-3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-2-yl]ethyl] carbamate is sourced from PubChem (CID 175391526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).