1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole

C19H15NO — CID 140972808

IUPAC1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
SMILESC1=C(Cn2cccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H15NO/c1-3-9-18-15(7-1)13-16(14-20-11-5-6-12-20)17-8-2-4-10-19(17)21-18/h1-13H,14H2
InChIKeyWUSVQBLMHLXEQS-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.83
Rot. Bonds2

About 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole

1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole (PubChem CID 140972808) has the molecular formula C19H15NO and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole.

Molecular Properties

Compound Name1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
PubChem CID140972808
Molecular FormulaC19H15NO
Molecular Weight273.34 g/mol
Exact Mass273.12
IUPAC Name1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole
SMILESC1=C(Cn2cccc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C19H15NO/c1-3-9-18-15(7-1)13-16(14-20-11-5-6-12-20)17-8-2-4-10-19(17)21-18/h1-13H,14H2
InChIKeyWUSVQBLMHLXEQS-UHFFFAOYSA-N
XLogP4.83
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzo[b][1]benzoxepin-5-yl-N-methylmethanamine
CID 10037165
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-methylprop-2-yn-1-amine
CID 6419718
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-3,6-dihydro-2H-pyridine);but-2-enedioic acid
CID 173328589
N-(benzo[b][1]benzoxepin-5-ylmethyl)-N-ethylprop-2-yn-1-amine
CID 158352147
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
bis(1-(benzo[b][1]benzoxepin-5-ylmethyl)-4-(4-methoxyphenyl)piperazine);but-2-enedioic acid
CID 173328600
benzo[b][1]benzoxepine-5-carboxylic acid
CID 101334283
1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-N,N-dimethylmethanamine
CID 10016815
2-(3-chlorobenzo[b][1]benzoxepin-5-yl)acetic acid
CID 67980037
4-benzo[b][1]benzoxepin-5-yl-1-methylpiperidine
CID 10356955
1-(3-methoxybenzo[b][1]benzoxepin-5-yl)-N-methylmethanamine
CID 10107028
N,N-dimethyl-3-[3-(trifluoromethyl)benzo[b][1]benzoxepin-6-yl]propan-1-amine
CID 154349379

Frequently Asked Questions

What is the IUPAC name of 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole?
The IUPAC name of 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole (CID 140972808) is 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole.
What is the SMILES notation for 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole?
The canonical SMILES for 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole is C1=C(Cn2cccc2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole?
The InChIKey is WUSVQBLMHLXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO/c1-3-9-18-15(7-1)13-16(14-20-11-5-6-12-20)17-8-2-4-10-19(17)21-18/h1-13H,14H2.
What are the key properties of 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole?
1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole has a molecular weight of 273.34 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzo[b][1]benzoxepin-5-ylmethyl)pyrrole is sourced from PubChem (CID 140972808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).