6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one

C29H29FN4O2 — CID 72812892

IUPAC6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
SMILESCN1CCN(CCn2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)CC1
InChIInChI=1S/C29H29FN4O2/c1-32-10-12-33(13-11-32)14-15-34-27-9-6-20(17-26(27)31-29(34)35)16-25-23-5-3-2-4-21(23)19-36-28-18-22(30)7-8-24(25)28/h2-9,16-18H,10-15,19H2,1H3,(H,31,35)
InChIKeyNZUTZHVMBFULDP-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.20
Rot. Bonds4

About 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one

6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one (PubChem CID 72812892) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
PubChem CID72812892
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
SMILESCN1CCN(CCn2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)CC1
InChIInChI=1S/C29H29FN4O2/c1-32-10-12-33(13-11-32)14-15-34-27-9-6-20(17-26(27)31-29(34)35)16-25-23-5-3-2-4-21(23)19-36-28-18-22(30)7-8-24(25)28/h2-9,16-18H,10-15,19H2,1H3,(H,31,35)
InChIKeyNZUTZHVMBFULDP-UHFFFAOYSA-N
XLogP4.20
TPSA53.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one (CID 72812892) is 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one is CN1CCN(CCn2c(=O)[nH]c3cc(C=C4c5ccccc5COc5cc(F)ccc54)ccc32)CC1.
What is the InChIKey of 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one?
The InChIKey is NZUTZHVMBFULDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-32-10-12-33(13-11-32)14-15-34-27-9-6-20(17-26(27)31-29(34)35)16-25-23-5-3-2-4-21(23)19-36-28-18-22(30)7-8-24(25)28/h2-9,16-18H,10-15,19H2,1H3,(H,31,35).
What are the key properties of 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one?
6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one has a molecular weight of 484.58 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 72812892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).