[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid

C19H16ClFN4O3 — CID 141422325

IUPAC[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CC1)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C19H16ClFN4O3/c20-12-5-6-13(21)16-15(12)18(26)25(11-2-1-7-22-9-11)17(24-16)14(23-19(27)28)8-10-3-4-10/h1-2,5-7,9-10,14,23H,3-4,8H2,(H,27,28)/t14-/m0/s1
InChIKeyLJQFFYDRAPMZAU-AWEZNQCLSA-N
MW402.81 g/mol
LogP3.68
Rot. Bonds5

About [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid

[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid (PubChem CID 141422325) has the molecular formula C19H16ClFN4O3 and a molecular weight of 402.81 g/mol. Its IUPAC name is [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid.

Molecular Properties

Compound Name[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
PubChem CID141422325
Molecular FormulaC19H16ClFN4O3
Molecular Weight402.81 g/mol
Exact Mass402.09
IUPAC Name[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid
SMILESO=C(O)N[C@@H](CC1CC1)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1
InChIInChI=1S/C19H16ClFN4O3/c20-12-5-6-13(21)16-15(12)18(26)25(11-2-1-7-22-9-11)17(24-16)14(23-19(27)28)8-10-3-4-10/h1-2,5-7,9-10,14,23H,3-4,8H2,(H,27,28)/t14-/m0/s1
InChIKeyLJQFFYDRAPMZAU-AWEZNQCLSA-N
XLogP3.68
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.81
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
The IUPAC name of [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid (CID 141422325) is [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid.
What is the SMILES notation for [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
The canonical SMILES for [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid is O=C(O)N[C@@H](CC1CC1)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cccnc1.
What is the InChIKey of [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
The InChIKey is LJQFFYDRAPMZAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16ClFN4O3/c20-12-5-6-13(21)16-15(12)18(26)25(11-2-1-7-22-9-11)17(24-16)14(23-19(27)28)8-10-3-4-10/h1-2,5-7,9-10,14,23H,3-4,8H2,(H,27,28)/t14-/m0/s1.
What are the key properties of [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid?
[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid has a molecular weight of 402.81 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-2-cyclopropylethyl]carbamic acid is sourced from PubChem (CID 141422325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).