1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane

C24H29FN2O2 — CID 70690894

IUPAC1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane
SMILESFCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C24H29FN2O2/c25-11-3-16-28-22-9-7-20(8-10-22)18-26-12-4-13-27(15-14-26)19-23-17-21-5-1-2-6-24(21)29-23/h1-2,5-10,17H,3-4,11-16,18-19H2
InChIKeyMWBQHNRWHJVRDN-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.88
Rot. Bonds8

About 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane

1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane (PubChem CID 70690894) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane
PubChem CID70690894
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane
SMILESFCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1
InChIInChI=1S/C24H29FN2O2/c25-11-3-16-28-22-9-7-20(8-10-22)18-26-12-4-13-27(15-14-26)19-23-17-21-5-1-2-6-24(21)29-23/h1-2,5-10,17H,3-4,11-16,18-19H2
InChIKeyMWBQHNRWHJVRDN-UHFFFAOYSA-N
XLogP4.88
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane (CID 70690894) is 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane is FCCCOc1ccc(CN2CCCN(Cc3cc4ccccc4o3)CC2)cc1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane?
The InChIKey is MWBQHNRWHJVRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-11-3-16-28-22-9-7-20(8-10-22)18-26-12-4-13-27(15-14-26)19-23-17-21-5-1-2-6-24(21)29-23/h1-2,5-10,17H,3-4,11-16,18-19H2.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane?
1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane has a molecular weight of 396.51 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-4-[[4-(3-fluoropropoxy)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 70690894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).