methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C23H23N3O6 — CID 168563041

IUPACmethyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCN1C(=O)c2cc(NC3=C(C(=O)OC)CN(CCO)C3=O)ccc2Oc2ccccc21
InChIInChI=1S/C23H23N3O6/c1-3-26-17-6-4-5-7-19(17)32-18-9-8-14(12-15(18)21(26)28)24-20-16(23(30)31-2)13-25(10-11-27)22(20)29/h4-9,12,24,27H,3,10-11,13H2,1-2H3
InChIKeySABGMHXJFZXLFG-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563041) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563041
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Namemethyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCN1C(=O)c2cc(NC3=C(C(=O)OC)CN(CCO)C3=O)ccc2Oc2ccccc21
InChIInChI=1S/C23H23N3O6/c1-3-26-17-6-4-5-7-19(17)32-18-9-8-14(12-15(18)21(26)28)24-20-16(23(30)31-2)13-25(10-11-27)22(20)29/h4-9,12,24,27H,3,10-11,13H2,1-2H3
InChIKeySABGMHXJFZXLFG-UHFFFAOYSA-N
XLogP2.13
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
2-ethoxy-N-(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947309
methyl 4-[[3-(benzotriazol-2-yl)-1-ethyl-2-oxoquinolin-7-yl]amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563223
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562567
methyl 4-[4-(1,3-benzodioxol-5-yloxy)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565798
methyl 4-[3-(dimethylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563868
methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563165
methyl 4-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562282
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168563041) is methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is CCN1C(=O)c2cc(NC3=C(C(=O)OC)CN(CCO)C3=O)ccc2Oc2ccccc21.
What is the InChIKey of methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is SABGMHXJFZXLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-3-26-17-6-4-5-7-19(17)32-18-9-8-14(12-15(18)21(26)28)24-20-16(23(30)31-2)13-25(10-11-27)22(20)29/h4-9,12,24,27H,3,10-11,13H2,1-2H3.
What are the key properties of methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 437.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-ethyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)amino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).