8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

C18H13ClN2O3 — CID 166458027

IUPAC8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cc3cc4ccccc4[nH]c3=O)cc2N1
InChIInChI=1S/C18H13ClN2O3/c19-13-6-10(7-15-17(13)24-9-16(22)20-15)5-12-8-11-3-1-2-4-14(11)21-18(12)23/h1-4,6-8H,5,9H2,(H,20,22)(H,21,23)
InChIKeySBGKTTWGQJLWEK-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.10
Rot. Bonds2

About 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 166458027) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID166458027
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cc3cc4ccccc4[nH]c3=O)cc2N1
InChIInChI=1S/C18H13ClN2O3/c19-13-6-10(7-15-17(13)24-9-16(22)20-15)5-12-8-11-3-1-2-4-14(11)21-18(12)23/h1-4,6-8H,5,9H2,(H,20,22)(H,21,23)
InChIKeySBGKTTWGQJLWEK-UHFFFAOYSA-N
XLogP3.10
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

ethane;3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]-1H-quinolin-2-one
CID 166457788
3-[[4-[(2R)-2-methyl-5-oxopyrrolidin-2-yl]phenyl]methyl]-1H-quinolin-2-one
CID 175839152
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
3-[[4-(methylsulfanylmethyl)phenyl]methyl]-1H-quinolin-2-one
CID 166457923
3-(2H-benzotriazol-5-ylmethyl)-1H-quinolin-2-one
CID 166457863
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
5-chloro-4H-benzo[h][1,4]benzoxazin-3-one
CID 121012100
3-[(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)methyl]-1H-quinolin-2-one
CID 166457897
2-methyl-2-[4-[(2-oxo-1H-quinolin-3-yl)methyl]pyrazol-1-yl]propanenitrile
CID 166457794
3-[(1-methylindol-5-yl)methyl]-1H-quinolin-2-one
CID 167291231
3-[(2-acetyl-1,3-dihydroisoindol-5-yl)methyl]-1H-quinolin-2-one
CID 166457969
3-[(morpholin-4-ylamino)methyl]-1H-quinolin-2-one
CID 83011373

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 166458027) is 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cc3cc4ccccc4[nH]c3=O)cc2N1.
What is the InChIKey of 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SBGKTTWGQJLWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c19-13-6-10(7-15-17(13)24-9-16(22)20-15)5-12-8-11-3-1-2-4-14(11)21-18(12)23/h1-4,6-8H,5,9H2,(H,20,22)(H,21,23).
What are the key properties of 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 340.77 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(2-oxo-1H-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 166458027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).