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

C18H16F2N2O4 — CID 167249763

IUPAC7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(CN3c4ccc(F)cc4OC[C@@H]3CO)cc2N1
InChIInChI=1S/C18H16F2N2O4/c19-11-1-2-15-17(4-11)25-8-12(7-23)22(15)6-10-3-14-16(5-13(10)20)26-9-18(24)21-14/h1-5,12,23H,6-9H2,(H,21,24)/t12-/m0/s1
InChIKeyYDJBQFJQLLEKBQ-LBPRGKRZSA-N
MW362.33 g/mol
LogP2.06
Rot. Bonds3

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

7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 167249763) has the molecular formula C18H16F2N2O4 and a molecular weight of 362.33 g/mol. Its IUPAC name is 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
PubChem CID167249763
Molecular FormulaC18H16F2N2O4
Molecular Weight362.33 g/mol
Exact Mass362.11
IUPAC Name7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(CN3c4ccc(F)cc4OC[C@@H]3CO)cc2N1
InChIInChI=1S/C18H16F2N2O4/c19-11-1-2-15-17(4-11)25-8-12(7-23)22(15)6-10-3-14-16(5-13(10)20)26-9-18(24)21-14/h1-5,12,23H,6-9H2,(H,21,24)/t12-/m0/s1
InChIKeyYDJBQFJQLLEKBQ-LBPRGKRZSA-N
XLogP2.06
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-7-fluoro-4-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 167249480
6-[[(3S)-7-fluoro-3-(methylsulfonylmethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249561
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
6-[[(3S)-7-fluoro-3-[[2-(trideuteriomethyl)tetrazol-5-yl]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 176611637
5-fluoro-6-[[(3R)-7-fluoro-3-[(2-methyltetrazol-5-yl)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167249446
5-fluoro-6-[[(3R)-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 167249528
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
CID 59298314
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
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819
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
2-[(3R)-7-fluoro-4-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 167249568
6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 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) is 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(CN3c4ccc(F)cc4OC[C@@H]3CO)cc2N1.
What is the InChIKey of 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YDJBQFJQLLEKBQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16F2N2O4/c19-11-1-2-15-17(4-11)25-8-12(7-23)22(15)6-10-3-14-16(5-13(10)20)26-9-18(24)21-14/h1-5,12,23H,6-9H2,(H,21,24)/t12-/m0/s1.
What are the key properties of 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 362.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[[(3S)-7-fluoro-3-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 167249763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).