methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride

C19H21Cl2FN2O4 — CID 66975152

IUPACmethyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl
InChIInChI=1S/C19H20ClFN2O4.ClH/c1-26-19(25)14-3-2-7-23(18(14)24)11-13-10-22-6-8-27-17(13)12-4-5-15(20)16(21)9-12;/h2-5,7,9,13,17,22H,6,8,10-11H2,1H3;1H/t13-,17-;/m0./s1
InChIKeyDKYROPSEFKOOAQ-KYLFUZKPSA-N
MW431.29 g/mol
LogP2.83
Rot. Bonds4

About methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride

methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride (PubChem CID 66975152) has the molecular formula C19H21Cl2FN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride
PubChem CID66975152
Molecular FormulaC19H21Cl2FN2O4
Molecular Weight431.29 g/mol
Exact Mass430.09
IUPAC Namemethyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl
InChIInChI=1S/C19H20ClFN2O4.ClH/c1-26-19(25)14-3-2-7-23(18(14)24)11-13-10-22-6-8-27-17(13)12-4-5-15(20)16(21)9-12;/h2-5,7,9,13,17,22H,6,8,10-11H2,1H3;1H/t13-,17-;/m0./s1
InChIKeyDKYROPSEFKOOAQ-KYLFUZKPSA-N
XLogP2.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride (CID 66975152) is methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride is COC(=O)c1cccn(C[C@@H]2CNCCO[C@H]2c2ccc(Cl)c(F)c2)c1=O.Cl.
What is the InChIKey of methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride?
The InChIKey is DKYROPSEFKOOAQ-KYLFUZKPSA-N. The full InChI is InChI=1S/C19H20ClFN2O4.ClH/c1-26-19(25)14-3-2-7-23(18(14)24)11-13-10-22-6-8-27-17(13)12-4-5-15(20)16(21)9-12;/h2-5,7,9,13,17,22H,6,8,10-11H2,1H3;1H/t13-,17-;/m0./s1.
What are the key properties of methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride?
methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride has a molecular weight of 431.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-oxopyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 66975152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).