methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate

C15H18ClFN2O4 — CID 125138580

IUPACmethyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCCO[C@H](C)C2)cc(Cl)c1F
InChIInChI=1S/C15H18ClFN2O4/c1-9-8-19(4-3-5-23-9)15(21)18-10-6-11(14(20)22-2)13(17)12(16)7-10/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)/t9-/m1/s1
InChIKeyXUPCSBWMXALROK-SECBINFHSA-N
MW344.77 g/mol
LogP2.91
Rot. Bonds2

About methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate

methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate (PubChem CID 125138580) has the molecular formula C15H18ClFN2O4 and a molecular weight of 344.77 g/mol. Its IUPAC name is methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate
PubChem CID125138580
Molecular FormulaC15H18ClFN2O4
Molecular Weight344.77 g/mol
Exact Mass344.09
IUPAC Namemethyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)N2CCCO[C@H](C)C2)cc(Cl)c1F
InChIInChI=1S/C15H18ClFN2O4/c1-9-8-19(4-3-5-23-9)15(21)18-10-6-11(14(20)22-2)13(17)12(16)7-10/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)/t9-/m1/s1
InChIKeyXUPCSBWMXALROK-SECBINFHSA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 124621858
2-chloro-4-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61398640
5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157861
2-methyl-1,4-oxazepane-4-carbohydrazide
CID 62968526
4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62966579
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide
CID 124886800
(5-chloro-2-hydrazinylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62967669
(2R)-N-(6-methoxy-1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 126424867
methyl 3-[2-[3-[(2-methylmorpholine-4-carbonyl)amino]phenyl]ethynyl]benzoate
CID 47040480
(2-chloro-6-hydrazinyl-4-pyridinyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968195
(2-fluoro-3-methylphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 80712132
3,5-dichloro-2-[(2-methylmorpholine-4-carbonyl)amino]benzoic acid
CID 61188726

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate (CID 125138580) is methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)N2CCCO[C@H](C)C2)cc(Cl)c1F.
What is the InChIKey of methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate?
The InChIKey is XUPCSBWMXALROK-SECBINFHSA-N. The full InChI is InChI=1S/C15H18ClFN2O4/c1-9-8-19(4-3-5-23-9)15(21)18-10-6-11(14(20)22-2)13(17)12(16)7-10/h6-7,9H,3-5,8H2,1-2H3,(H,18,21)/t9-/m1/s1.
What are the key properties of methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate?
methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate has a molecular weight of 344.77 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-fluoro-5-[[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]amino]benzoate is sourced from PubChem (CID 125138580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).