methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate

C22H22ClNO4 — CID 70439827

IUPACmethyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate
SMILESC=CCC1(C(=O)OC)CCc2cc(Cl)ccc2N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C22H22ClNO4/c1-4-12-22(21(26)28-3)13-11-15-14-16(23)5-10-19(15)24(20(22)25)17-6-8-18(27-2)9-7-17/h4-10,14H,1,11-13H2,2-3H3
InChIKeyJTYNITLUYFIMBC-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.70
Rot. Bonds5

About methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate

methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate (PubChem CID 70439827) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate
PubChem CID70439827
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Namemethyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate
SMILESC=CCC1(C(=O)OC)CCc2cc(Cl)ccc2N(c2ccc(OC)cc2)C1=O
InChIInChI=1S/C22H22ClNO4/c1-4-12-22(21(26)28-3)13-11-15-14-16(23)5-10-19(15)24(20(22)25)17-6-8-18(27-2)9-7-17/h4-10,14H,1,11-13H2,2-3H3
InChIKeyJTYNITLUYFIMBC-UHFFFAOYSA-N
XLogP4.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate?
The IUPAC name of methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate (CID 70439827) is methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate is C=CCC1(C(=O)OC)CCc2cc(Cl)ccc2N(c2ccc(OC)cc2)C1=O.
What is the InChIKey of methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate?
The InChIKey is JTYNITLUYFIMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-4-12-22(21(26)28-3)13-11-15-14-16(23)5-10-19(15)24(20(22)25)17-6-8-18(27-2)9-7-17/h4-10,14H,1,11-13H2,2-3H3.
What are the key properties of methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate?
methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate has a molecular weight of 399.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-1-(4-methoxyphenyl)-2-oxo-3-prop-2-enyl-4,5-dihydro-1-benzazepine-3-carboxylate is sourced from PubChem (CID 70439827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).