methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate

C21H22ClNO4 — CID 15612178

IUPACmethyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate
SMILESCCC1(C(=O)OC)C(=O)Nc2cccc(Cl)c2CC1c1ccc(OC)cc1
InChIInChI=1S/C21H22ClNO4/c1-4-21(20(25)27-3)16(13-8-10-14(26-2)11-9-13)12-15-17(22)6-5-7-18(15)23-19(21)24/h5-11,16H,4,12H2,1-3H3,(H,23,24)
InChIKeyRIKYUCNOGORYLP-UHFFFAOYSA-N
MW387.86 g/mol
LogP4.20
Rot. Bonds4

About methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate

methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate (PubChem CID 15612178) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate
PubChem CID15612178
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Namemethyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate
SMILESCCC1(C(=O)OC)C(=O)Nc2cccc(Cl)c2CC1c1ccc(OC)cc1
InChIInChI=1S/C21H22ClNO4/c1-4-21(20(25)27-3)16(13-8-10-14(26-2)11-9-13)12-15-17(22)6-5-7-18(15)23-19(21)24/h5-11,16H,4,12H2,1-3H3,(H,23,24)
InChIKeyRIKYUCNOGORYLP-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
The IUPAC name of methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate (CID 15612178) is methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate is CCC1(C(=O)OC)C(=O)Nc2cccc(Cl)c2CC1c1ccc(OC)cc1.
What is the InChIKey of methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
The InChIKey is RIKYUCNOGORYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-4-21(20(25)27-3)16(13-8-10-14(26-2)11-9-13)12-15-17(22)6-5-7-18(15)23-19(21)24/h5-11,16H,4,12H2,1-3H3,(H,23,24).
What are the key properties of methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate?
methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate has a molecular weight of 387.86 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-ethyl-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-1H-1-benzazepine-3-carboxylate is sourced from PubChem (CID 15612178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).