1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine

C15H18N2O — CID 42656257

IUPAC1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2NCCCn3cccc32)cc1
InChIInChI=1S/C15H18N2O/c1-18-13-7-5-12(6-8-13)15-14-4-2-10-17(14)11-3-9-16-15/h2,4-8,10,15-16H,3,9,11H2,1H3
InChIKeyUFSKZOWPLMDYJO-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.58
Rot. Bonds2

About 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine

1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (PubChem CID 42656257) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
PubChem CID42656257
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine
SMILESCOc1ccc(C2NCCCn3cccc32)cc1
InChIInChI=1S/C15H18N2O/c1-18-13-7-5-12(6-8-13)15-14-4-2-10-17(14)11-3-9-16-15/h2,4-8,10,15-16H,3,9,11H2,1H3
InChIKeyUFSKZOWPLMDYJO-UHFFFAOYSA-N
XLogP2.58
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine (CID 42656257) is 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine is COc1ccc(C2NCCCn3cccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
The InChIKey is UFSKZOWPLMDYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-18-13-7-5-12(6-8-13)15-14-4-2-10-17(14)11-3-9-16-15/h2,4-8,10,15-16H,3,9,11H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine?
1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine has a molecular weight of 242.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 42656257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).