methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate

C14H16ClNO4 — CID 19853900

IUPACmethyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c2c1OCCCC2
InChIInChI=1S/C14H16ClNO4/c1-8(17)16-12-9-5-3-4-6-20-13(9)10(7-11(12)15)14(18)19-2/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeySECTVLTVVDSCHF-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.80
Rot. Bonds2

About methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate

methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate (PubChem CID 19853900) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate
PubChem CID19853900
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate
SMILESCOC(=O)c1cc(Cl)c(NC(C)=O)c2c1OCCCC2
InChIInChI=1S/C14H16ClNO4/c1-8(17)16-12-9-5-3-4-6-20-13(9)10(7-11(12)15)14(18)19-2/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeySECTVLTVVDSCHF-UHFFFAOYSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate?
The IUPAC name of methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate (CID 19853900) is methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate.
What is the SMILES notation for methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate?
The canonical SMILES for methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate is COC(=O)c1cc(Cl)c(NC(C)=O)c2c1OCCCC2.
What is the InChIKey of methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate?
The InChIKey is SECTVLTVVDSCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-8(17)16-12-9-5-3-4-6-20-13(9)10(7-11(12)15)14(18)19-2/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate?
methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate has a molecular weight of 297.74 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetamido-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxylate is sourced from PubChem (CID 19853900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).