6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

C25H31FN4O — CID 171362784

IUPAC6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCC(C)N1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
InChIInChI=1S/C25H31FN4O/c1-17(2)30-11-8-22(9-12-30)31-16-18-3-4-20(24(26)13-18)15-29-21-5-6-23-19(14-21)7-10-28-25(23)27/h3-7,10,13-14,17,22,29H,8-9,11-12,15-16H2,1-2H3,(H2,27,28)
InChIKeyDMWHRKUTGAXYTO-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.96
Rot. Bonds7

About 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine

6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (PubChem CID 171362784) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.

Molecular Properties

Compound Name6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
PubChem CID171362784
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine
SMILESCC(C)N1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1
InChIInChI=1S/C25H31FN4O/c1-17(2)30-11-8-22(9-12-30)31-16-18-3-4-20(24(26)13-18)15-29-21-5-6-23-19(14-21)7-10-28-25(23)27/h3-7,10,13-14,17,22,29H,8-9,11-12,15-16H2,1-2H3,(H2,27,28)
InChIKeyDMWHRKUTGAXYTO-UHFFFAOYSA-N
XLogP4.96
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine (CID 171362784) is 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is CC(C)N1CCC(OCc2ccc(CNc3ccc4c(N)nccc4c3)c(F)c2)CC1.
What is the InChIKey of 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
The InChIKey is DMWHRKUTGAXYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-17(2)30-11-8-22(9-12-30)31-16-18-3-4-20(24(26)13-18)15-29-21-5-6-23-19(14-21)7-10-28-25(23)27/h3-7,10,13-14,17,22,29H,8-9,11-12,15-16H2,1-2H3,(H2,27,28).
What are the key properties of 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine?
6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine has a molecular weight of 422.55 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[2-fluoro-4-[(1-propan-2-ylpiperidin-4-yl)oxymethyl]phenyl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 171362784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).