dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate

C21H20N2O6 — CID 108784566

IUPACdimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)cc(C(=O)OC)c1
InChIInChI=1S/C21H20N2O6/c1-28-20(26)14-9-15(21(27)29-2)11-16(10-14)22-19(25)13-6-7-17-12(8-13)4-3-5-18(24)23-17/h6-11H,3-5H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPFPNUSCUFKNUFD-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.79
Rot. Bonds4

About dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 108784566) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID108784566
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namedimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)cc(C(=O)OC)c1
InChIInChI=1S/C21H20N2O6/c1-28-20(26)14-9-15(21(27)29-2)11-16(10-14)22-19(25)13-6-7-17-12(8-13)4-3-5-18(24)23-17/h6-11H,3-5H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyPFPNUSCUFKNUFD-UHFFFAOYSA-N
XLogP2.79
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzoate
CID 108784479
N-(3,5-dichloro-4-hydroxyphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108797826
2-oxo-N-(4-propan-2-ylphenyl)-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784440
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
methyl 5-methyl-3-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-1H-pyrrole-2-carboxylate
CID 167934437
N-(3-chloro-2-methylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39889362
3,4-dimethoxy-N-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)benzamide
CID 18571300
N-cyclopentyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 39896851
N-[4-(dimethylcarbamoyl)phenyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 34547299
methyl 4-chloro-3-[(2-oxo-1,3-dihydroindole-5-carbonyl)amino]benzoate
CID 110700432
N-[2-(2-hydroxyethoxy)ethyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 108784511
2-[2-ethoxy-4-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)carbamoyl]phenoxy]acetic acid
CID 120549970

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate (CID 108784566) is dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2ccc3c(c2)CCCC(=O)N3)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is PFPNUSCUFKNUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-28-20(26)14-9-15(21(27)29-2)11-16(10-14)22-19(25)13-6-7-17-12(8-13)4-3-5-18(24)23-17/h6-11H,3-5H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 396.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 108784566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).