8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one

C17H14ClFN2O3 — CID 167249410

IUPAC8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(CN3CCOc4cc(F)ccc43)cc2N1
InChIInChI=1S/C17H14ClFN2O3/c18-12-5-10(6-13-17(12)24-9-16(22)20-13)8-21-3-4-23-15-7-11(19)1-2-14(15)21/h1-2,5-7H,3-4,8-9H2,(H,20,22)
InChIKeyLENRXQQEEZYDGA-UHFFFAOYSA-N
MW348.76 g/mol
LogP3.21
Rot. Bonds2

About 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one

8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167249410) has the molecular formula C17H14ClFN2O3 and a molecular weight of 348.76 g/mol. Its IUPAC name is 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID167249410
Molecular FormulaC17H14ClFN2O3
Molecular Weight348.76 g/mol
Exact Mass348.07
IUPAC Name8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(CN3CCOc4cc(F)ccc43)cc2N1
InChIInChI=1S/C17H14ClFN2O3/c18-12-5-10(6-13-17(12)24-9-16(22)20-13)8-21-3-4-23-15-7-11(19)1-2-14(15)21/h1-2,5-7H,3-4,8-9H2,(H,20,22)
InChIKeyLENRXQQEEZYDGA-UHFFFAOYSA-N
XLogP3.21
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

8-chloro-6-[[(3R)-7-fluoro-3-(2H-triazol-4-ylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249537
8-chloro-6-[[7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249975
8-chloro-6-[[7-fluoro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249970
8-chloro-6-[[(3S)-7-fluoro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249416
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
3-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 83397563
6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249763
2-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 86972389
N-ethyl-2-[(3R)-7-fluoro-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249566

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 167249410) is 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(CN3CCOc4cc(F)ccc43)cc2N1.
What is the InChIKey of 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LENRXQQEEZYDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O3/c18-12-5-10(6-13-17(12)24-9-16(22)20-13)8-21-3-4-23-15-7-11(19)1-2-14(15)21/h1-2,5-7H,3-4,8-9H2,(H,20,22).
What are the key properties of 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one?
8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 348.76 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-[(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167249410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).