8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one

C18H14ClN5O2 — CID 146222023

IUPAC8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(-c2cnoc2)n1)c1cc2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C18H14ClN5O2/c1-10(13-7-11-3-2-4-14(19)16(11)24-17(13)25)22-18-20-6-5-15(23-18)12-8-21-26-9-12/h2-10H,1H3,(H,24,25)(H,20,22,23)/t10-/m0/s1
InChIKeyJSSDBCKMDRVWAO-JTQLQIEISA-N
MW367.80 g/mol
LogP3.80
Rot. Bonds4

About 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one

8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (PubChem CID 146222023) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
PubChem CID146222023
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(-c2cnoc2)n1)c1cc2cccc(Cl)c2[nH]c1=O
InChIInChI=1S/C18H14ClN5O2/c1-10(13-7-11-3-2-4-14(19)16(11)24-17(13)25)22-18-20-6-5-15(23-18)12-8-21-26-9-12/h2-10H,1H3,(H,24,25)(H,20,22,23)/t10-/m0/s1
InChIKeyJSSDBCKMDRVWAO-JTQLQIEISA-N
XLogP3.80
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one (CID 146222023) is 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is C[C@H](Nc1nccc(-c2cnoc2)n1)c1cc2cccc(Cl)c2[nH]c1=O.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
The InChIKey is JSSDBCKMDRVWAO-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClN5O2/c1-10(13-7-11-3-2-4-14(19)16(11)24-17(13)25)22-18-20-6-5-15(23-18)12-8-21-26-9-12/h2-10H,1H3,(H,24,25)(H,20,22,23)/t10-/m0/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one?
8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one has a molecular weight of 367.80 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[4-(1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 146222023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).