1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one

C30H33N3O3 — CID 2001450

IUPAC1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCCCO2
InChIInChI=1S/C30H33N3O3/c34-29-30(35-21-9-10-22-36-30)26-15-7-8-16-27(26)33(29)23-31-17-19-32(20-18-31)28(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,11-16,28H,9-10,17-23H2
InChIKeyOGHVVYRHCGMGIU-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.38
Rot. Bonds5

About 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one

1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one (PubChem CID 2001450) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
PubChem CID2001450
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
SMILESO=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCCCO2
InChIInChI=1S/C30H33N3O3/c34-29-30(35-21-9-10-22-36-30)26-15-7-8-16-27(26)33(29)23-31-17-19-32(20-18-31)28(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,11-16,28H,9-10,17-23H2
InChIKeyOGHVVYRHCGMGIU-UHFFFAOYSA-N
XLogP4.38
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The IUPAC name of 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one (CID 2001450) is 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one.
What is the SMILES notation for 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The canonical SMILES for 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one is O=C1N(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c2ccccc2C12OCCCCO2.
What is the InChIKey of 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
The InChIKey is OGHVVYRHCGMGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c34-29-30(35-21-9-10-22-36-30)26-15-7-8-16-27(26)33(29)23-31-17-19-32(20-18-31)28(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-8,11-16,28H,9-10,17-23H2.
What are the key properties of 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one?
1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one has a molecular weight of 483.61 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-benzhydrylpiperazin-1-yl)methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one is sourced from PubChem (CID 2001450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).