4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one

C23H30N4O3 — CID 57090689

IUPAC4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)OC=C(C)N(CCCCN1CCCC(c3cnc[nH]3)C1)C2=O
InChIInChI=1S/C23H30N4O3/c1-17-15-30-22-12-19(29-2)7-8-20(22)23(28)27(17)11-4-3-9-26-10-5-6-18(14-26)21-13-24-16-25-21/h7-8,12-13,15-16,18H,3-6,9-11,14H2,1-2H3,(H,24,25)
InChIKeyUEQCLDALZNXUJK-UHFFFAOYSA-N
MW410.52 g/mol
LogP3.77
Rot. Bonds7

About 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one

4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one (PubChem CID 57090689) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one
PubChem CID57090689
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one
SMILESCOc1ccc2c(c1)OC=C(C)N(CCCCN1CCCC(c3cnc[nH]3)C1)C2=O
InChIInChI=1S/C23H30N4O3/c1-17-15-30-22-12-19(29-2)7-8-20(22)23(28)27(17)11-4-3-9-26-10-5-6-18(14-26)21-13-24-16-25-21/h7-8,12-13,15-16,18H,3-6,9-11,14H2,1-2H3,(H,24,25)
InChIKeyUEQCLDALZNXUJK-UHFFFAOYSA-N
XLogP3.77
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one (CID 57090689) is 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one is COc1ccc2c(c1)OC=C(C)N(CCCCN1CCCC(c3cnc[nH]3)C1)C2=O.
What is the InChIKey of 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one?
The InChIKey is UEQCLDALZNXUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-17-15-30-22-12-19(29-2)7-8-20(22)23(28)27(17)11-4-3-9-26-10-5-6-18(14-26)21-13-24-16-25-21/h7-8,12-13,15-16,18H,3-6,9-11,14H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one?
4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one has a molecular weight of 410.52 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1H-imidazol-5-yl)piperidin-1-yl]butyl]-8-methoxy-3-methyl-1,4-benzoxazepin-5-one is sourced from PubChem (CID 57090689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).