1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C26H32N4O4 — CID 59577817

IUPAC1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOc1cc(Nc2ccc3c(c2)OC(COC(C)C)CN(C(C)=O)C3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H32N4O4/c1-17(2)33-15-23-14-29(19(4)31)13-20-6-7-21(10-25(20)34-23)28-22-8-9-24(26(11-22)32-5)30-12-18(3)27-16-30/h6-12,16-17,23,28H,13-15H2,1-5H3
InChIKeyIPIUVIOOPBJKCS-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.47
Rot. Bonds7

About 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 59577817) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID59577817
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESCOc1cc(Nc2ccc3c(c2)OC(COC(C)C)CN(C(C)=O)C3)ccc1-n1cnc(C)c1
InChIInChI=1S/C26H32N4O4/c1-17(2)33-15-23-14-29(19(4)31)13-20-6-7-21(10-25(20)34-23)28-22-8-9-24(26(11-22)32-5)30-12-18(3)27-16-30/h6-12,16-17,23,28H,13-15H2,1-5H3
InChIKeyIPIUVIOOPBJKCS-UHFFFAOYSA-N
XLogP4.47
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 59577817) is 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is COc1cc(Nc2ccc3c(c2)OC(COC(C)C)CN(C(C)=O)C3)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is IPIUVIOOPBJKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-17(2)33-15-23-14-29(19(4)31)13-20-6-7-21(10-25(20)34-23)28-22-8-9-24(26(11-22)32-5)30-12-18(3)27-16-30/h6-12,16-17,23,28H,13-15H2,1-5H3.
What are the key properties of 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 464.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 59577817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).