ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate

C26H27N3O4 — CID 154686563

IUPACethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)[C@]1(C)CCN(C(=O)c2ccc(-n3ccc(C)n3)cc2C)c2ccccc2C1=O
InChIInChI=1S/C26H27N3O4/c1-5-33-25(32)26(4)13-15-28(22-9-7-6-8-21(22)23(26)30)24(31)20-11-10-19(16-17(20)2)29-14-12-18(3)27-29/h6-12,14,16H,5,13,15H2,1-4H3/t26-/m1/s1
InChIKeyXMQYSCSIVJCKAG-AREMUKBSSA-N
MW445.52 g/mol
LogP4.29
Rot. Bonds4

About ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate

ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate (PubChem CID 154686563) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate
PubChem CID154686563
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nameethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate
SMILESCCOC(=O)[C@]1(C)CCN(C(=O)c2ccc(-n3ccc(C)n3)cc2C)c2ccccc2C1=O
InChIInChI=1S/C26H27N3O4/c1-5-33-25(32)26(4)13-15-28(22-9-7-6-8-21(22)23(26)30)24(31)20-11-10-19(16-17(20)2)29-14-12-18(3)27-29/h6-12,14,16H,5,13,15H2,1-4H3/t26-/m1/s1
InChIKeyXMQYSCSIVJCKAG-AREMUKBSSA-N
XLogP4.29
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-methylpyrazol-1-yl)benzoyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 145972843
ethyl 4-oxo-1-[4-(1H-pyrazol-1-yl)benzyl]-1,4-dihydrocinnoline-3-carboxylate
CID 68797180
Ethyl 5-fluoro-4-oxo-1-[4-(4-vinyl-1H-pyrazol-1-yl)benzyl]-1,4-dihydroquinoline-3-carboxylate
CID 44623933
Ethyl 1-[[4-[3-(difluoromethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 44816890
Ethyl 5-fluoro-1-[4-(3-formyl-1H-pyrazol-1-yl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 58297051
Ethyl 5,8-difluoro-4-oxo-1-[(4-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylate
CID 58297054
ethyl 5-fluoro-1-[4-[4-formyl-1H-pyrazol-1-yl)benzyl]-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 86654210
Fluoro 1-[[4-(3-formylpyrazol-1-yl)phenyl]methyl]-4-oxoquinoline-3-carboxylate
CID 87258850
methyl 4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylate
CID 118432258
4-methyl-1-[4-(3-methylpyrazol-1-yl)-2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1-benzazepine-4-carboxylic acid
CID 118432282
Ethyl 1-[[4-[3-(2,2-difluoroethyl)pyrazol-1-yl]phenyl]methyl]-5-fluoro-4-oxoquinoline-3-carboxylate
CID 143941886
ethyl 4-(3-phenylpropyl)-1-[2-(1H-pyrazol-1-yl)benzoyl]-4-piperidinecarboxylate
CID 25293176

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate (CID 154686563) is ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate is CCOC(=O)[C@]1(C)CCN(C(=O)c2ccc(-n3ccc(C)n3)cc2C)c2ccccc2C1=O.
What is the InChIKey of ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate?
The InChIKey is XMQYSCSIVJCKAG-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-5-33-25(32)26(4)13-15-28(22-9-7-6-8-21(22)23(26)30)24(31)20-11-10-19(16-17(20)2)29-14-12-18(3)27-29/h6-12,14,16H,5,13,15H2,1-4H3/t26-/m1/s1.
What are the key properties of ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate?
ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-methyl-1-[2-methyl-4-(3-methylpyrazol-1-yl)benzoyl]-5-oxo-2,3-dihydro-1-benzazepine-4-carboxylate is sourced from PubChem (CID 154686563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).