ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

C21H19ClN2O6 — CID 131736336

IUPACethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H19ClN2O6/c1-2-28-20(26)9-14-10-29-18-8-13(22)4-5-16(18)24(14)21(27)12-3-6-17-15(7-12)23-19(25)11-30-17/h3-8,14H,2,9-11H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyLBGZQILXVPVXFC-CQSZACIVSA-N
MW430.84 g/mol
LogP3.03
Rot. Bonds4

About ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate

ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (PubChem CID 131736336) has the molecular formula C21H19ClN2O6 and a molecular weight of 430.84 g/mol. Its IUPAC name is ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
PubChem CID131736336
Molecular FormulaC21H19ClN2O6
Molecular Weight430.84 g/mol
Exact Mass430.09
IUPAC Nameethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H19ClN2O6/c1-2-28-20(26)9-14-10-29-18-8-13(22)4-5-16(18)24(14)21(27)12-3-6-17-15(7-12)23-19(25)11-30-17/h3-8,14H,2,9-11H2,1H3,(H,23,25)/t14-/m1/s1
InChIKeyLBGZQILXVPVXFC-CQSZACIVSA-N
XLogP3.03
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.84
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 118599769
2-[(3S)-6-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide
CID 155528866
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715847
ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355
ethyl 2-[(3R)-4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 40557181
ethyl 2-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]acetate
CID 60811784
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
2-[(2R)-6-fluoro-1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-3,4-dihydro-2H-quinolin-2-yl]-N-methylacetamide
CID 155567676
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate (CID 131736336) is ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is CCOC(=O)C[C@@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
The InChIKey is LBGZQILXVPVXFC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClN2O6/c1-2-28-20(26)9-14-10-29-18-8-13(22)4-5-16(18)24(14)21(27)12-3-6-17-15(7-12)23-19(25)11-30-17/h3-8,14H,2,9-11H2,1H3,(H,23,25)/t14-/m1/s1.
What are the key properties of ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate?
ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate has a molecular weight of 430.84 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 131736336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).