5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline

C17H23N3 — CID 64942773

IUPAC5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
SMILESCC(C)C1CN(c2cccc3cnccc23)CCCN1
InChIInChI=1S/C17H23N3/c1-13(2)16-12-20(10-4-8-19-16)17-6-3-5-14-11-18-9-7-15(14)17/h3,5-7,9,11,13,16,19H,4,8,10,12H2,1-2H3
InChIKeyHKRWMRQTFMVWHE-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.06
Rot. Bonds2

About 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline

5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline (PubChem CID 64942773) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline.

Molecular Properties

Compound Name5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
PubChem CID64942773
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
SMILESCC(C)C1CN(c2cccc3cnccc23)CCCN1
InChIInChI=1S/C17H23N3/c1-13(2)16-12-20(10-4-8-19-16)17-6-3-5-14-11-18-9-7-15(14)17/h3,5-7,9,11,13,16,19H,4,8,10,12H2,1-2H3
InChIKeyHKRWMRQTFMVWHE-UHFFFAOYSA-N
XLogP3.06
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline?
The IUPAC name of 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline (CID 64942773) is 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline.
What is the SMILES notation for 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline?
The canonical SMILES for 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline is CC(C)C1CN(c2cccc3cnccc23)CCCN1.
What is the InChIKey of 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline?
The InChIKey is HKRWMRQTFMVWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-13(2)16-12-20(10-4-8-19-16)17-6-3-5-14-11-18-9-7-15(14)17/h3,5-7,9,11,13,16,19H,4,8,10,12H2,1-2H3.
What are the key properties of 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline?
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline has a molecular weight of 269.39 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline is sourced from PubChem (CID 64942773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).