methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate

C20H19NO4 — CID 147078097

IUPACmethyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(C)cc1)CC(=O)C2
InChIInChI=1S/C20H19NO4/c1-13-3-5-14(6-4-13)19(23)21-11-17-9-16(20(24)25-2)8-7-15(17)10-18(22)12-21/h3-9H,10-12H2,1-2H3
InChIKeyBGJIXNXZRHUTNH-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.55
Rot. Bonds2

About methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate

methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate (PubChem CID 147078097) has the molecular formula C20H19NO4 and a molecular weight of 337.38 g/mol. Its IUPAC name is methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate
PubChem CID147078097
Molecular FormulaC20H19NO4
Molecular Weight337.38 g/mol
Exact Mass337.13
IUPAC Namemethyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(C)cc1)CC(=O)C2
InChIInChI=1S/C20H19NO4/c1-13-3-5-14(6-4-13)19(23)21-11-17-9-16(20(24)25-2)8-7-15(17)10-18(22)12-21/h3-9H,10-12H2,1-2H3
InChIKeyBGJIXNXZRHUTNH-UHFFFAOYSA-N
XLogP2.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-[2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]ethanone;methyl 2-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate;methyl 2-[(4-methylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylate
CID 160842215
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 110726069
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl (2R)-2-amino-2,3-dihydro-1H-indene-5-carboxylate
CID 98007137
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
CID 71805783
2-(4-methylbenzoyl)-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644519
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
CID 91090693

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate?
The IUPAC name of methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate (CID 147078097) is methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate.
What is the SMILES notation for methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate?
The canonical SMILES for methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate is COC(=O)c1ccc2c(c1)CN(C(=O)c1ccc(C)cc1)CC(=O)C2.
What is the InChIKey of methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate?
The InChIKey is BGJIXNXZRHUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4/c1-13-3-5-14(6-4-13)19(23)21-11-17-9-16(20(24)25-2)8-7-15(17)10-18(22)12-21/h3-9H,10-12H2,1-2H3.
What are the key properties of methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate?
methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylbenzoyl)-4-oxo-3,5-dihydro-1H-2-benzazepine-8-carboxylate is sourced from PubChem (CID 147078097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).