ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate

C22H20N2O4 — CID 137389187

IUPACethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(o1)-c1ccccc1N(C(=O)c1ccc(N)cc1)CC2
InChIInChI=1S/C22H20N2O4/c1-2-27-22(26)19-13-15-11-12-24(21(25)14-7-9-16(23)10-8-14)18-6-4-3-5-17(18)20(15)28-19/h3-10,13H,2,11-12,23H2,1H3
InChIKeyDGOAVDMVCRCEQM-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.91
Rot. Bonds3

About ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate

ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate (PubChem CID 137389187) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate
PubChem CID137389187
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Nameethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate
SMILESCCOC(=O)c1cc2c(o1)-c1ccccc1N(C(=O)c1ccc(N)cc1)CC2
InChIInChI=1S/C22H20N2O4/c1-2-27-22(26)19-13-15-11-12-24(21(25)14-7-9-16(23)10-8-14)18-6-4-3-5-17(18)20(15)28-19/h3-10,13H,2,11-12,23H2,1H3
InChIKeyDGOAVDMVCRCEQM-UHFFFAOYSA-N
XLogP3.91
TPSA85.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-amino-2-fluorobenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylate
CID 121276376
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
[4,5-dimethyl-2-[6-(4-nitrobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carbonyl]imidazol-1-yl] thiohypofluorite
CID 153352465
ethyl (2Z)-2-[1-(4-aminobenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetate
CID 139674490
(6-amino-5-methyl-2,3-dihydroindol-1-yl)-(4-ethylphenyl)methanone
CID 83210065
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
ethyl 4,5-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 10331966
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713
methyl 1-benzoyl-2,3-dihydroindole-5-carboxylate
CID 10660450
N-[6-(4-methylbenzoyl)-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]formamide
CID 142511965

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate?
The IUPAC name of ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate (CID 137389187) is ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate.
What is the SMILES notation for ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate?
The canonical SMILES for ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate is CCOC(=O)c1cc2c(o1)-c1ccccc1N(C(=O)c1ccc(N)cc1)CC2.
What is the InChIKey of ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate?
The InChIKey is DGOAVDMVCRCEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-2-27-22(26)19-13-15-11-12-24(21(25)14-7-9-16(23)10-8-14)18-6-4-3-5-17(18)20(15)28-19/h3-10,13H,2,11-12,23H2,1H3.
What are the key properties of ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate?
ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-aminobenzoyl)-4,5-dihydrofuro[3,2-d][1]benzazepine-2-carboxylate is sourced from PubChem (CID 137389187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).