1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane

C18H28N2O — CID 64857061

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(CC2OCCc3ccccc32)CCCN1
InChIInChI=1S/C18H28N2O/c1-14(2)17-12-20(10-5-9-19-17)13-18-16-7-4-3-6-15(16)8-11-21-18/h3-4,6-7,14,17-19H,5,8-13H2,1-2H3
InChIKeyLWPBMYJQMUGUHU-UHFFFAOYSA-N
MW288.43 g/mol
LogP2.62
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 64857061) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane
PubChem CID64857061
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(CC2OCCc3ccccc32)CCCN1
InChIInChI=1S/C18H28N2O/c1-14(2)17-12-20(10-5-9-19-17)13-18-16-7-4-3-6-15(16)8-11-21-18/h3-4,6-7,14,17-19H,5,8-13H2,1-2H3
InChIKeyLWPBMYJQMUGUHU-UHFFFAOYSA-N
XLogP2.62
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane (CID 64857061) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(CC2OCCc3ccccc32)CCCN1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is LWPBMYJQMUGUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(2)17-12-20(10-5-9-19-17)13-18-16-7-4-3-6-15(16)8-11-21-18/h3-4,6-7,14,17-19H,5,8-13H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 288.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64857061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).