(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate

C23H20N2O4 — CID 10221863

IUPAC(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2Cc3ccccc3N(C(N)=O)c3ccccc32)c1
InChIInChI=1S/C23H20N2O4/c1-28-17-9-6-8-16(13-17)22(26)29-21-14-15-7-2-4-11-19(15)25(23(24)27)20-12-5-3-10-18(20)21/h2-13,21H,14H2,1H3,(H2,24,27)
InChIKeyVBSQWCZUYTVNJG-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.37
Rot. Bonds3

About (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate

(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate (PubChem CID 10221863) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate.

Molecular Properties

Compound Name(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
PubChem CID10221863
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC2Cc3ccccc3N(C(N)=O)c3ccccc32)c1
InChIInChI=1S/C23H20N2O4/c1-28-17-9-6-8-16(13-17)22(26)29-21-14-15-7-2-4-11-19(15)25(23(24)27)20-12-5-3-10-18(20)21/h2-13,21H,14H2,1H3,(H2,24,27)
InChIKeyVBSQWCZUYTVNJG-UHFFFAOYSA-N
XLogP4.37
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CID 2847675
[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986020
[2-[5-acetyloxy-11-(methylcarbamoyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-6-yl] 2-sulfanylacetate
CID 123615515
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
[(5R)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] (2S)-1-benzylpyrrolidine-2-carboxylate
CID 54596185
2-[[(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl)oxy-(methoxymethyl)phosphoryl]amino]-2,3-dimethylbutanoic acid
CID 174884502
2-adamantyl 3-methoxybenzoate
CID 530487
2-methylideneoxirane;methyl 3-methoxybenzoate
CID 174957498
[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl]methyl formate
CID 121244798
(4-cyclopropyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxyphenyl)methanone
CID 110715186
(2-oxo-2-phenothiazin-10-ylethyl) 3-methoxybenzoate
CID 8009407
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245

Frequently Asked Questions

What is the IUPAC name of (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate?
The IUPAC name of (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate (CID 10221863) is (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate.
What is the SMILES notation for (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate?
The canonical SMILES for (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate is COc1cccc(C(=O)OC2Cc3ccccc3N(C(N)=O)c3ccccc32)c1.
What is the InChIKey of (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate?
The InChIKey is VBSQWCZUYTVNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-28-17-9-6-8-16(13-17)22(26)29-21-14-15-7-2-4-11-19(15)25(23(24)27)20-12-5-3-10-18(20)21/h2-13,21H,14H2,1H3,(H2,24,27).
What are the key properties of (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate?
(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate has a molecular weight of 388.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) 3-methoxybenzoate is sourced from PubChem (CID 10221863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).