N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine

C25H26FN5O2 — CID 167503176

IUPACN-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2ccc3c(c2F)COc2nc(N(C)C4CC5CCC(C4)N5)ccc2-3)cnn1
InChIInChI=1S/C25H26FN5O2/c1-31(17-10-15-3-4-16(11-17)28-15)22-8-7-20-19-6-5-18(14-9-23(32-2)30-27-12-14)24(26)21(19)13-33-25(20)29-22/h5-9,12,15-17,28H,3-4,10-11,13H2,1-2H3
InChIKeyHMFYJMCBCOVBIV-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.96
Rot. Bonds4

About N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine

N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine (PubChem CID 167503176) has the molecular formula C25H26FN5O2 and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
PubChem CID167503176
Molecular FormulaC25H26FN5O2
Molecular Weight447.51 g/mol
Exact Mass447.21
IUPAC NameN-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine
SMILESCOc1cc(-c2ccc3c(c2F)COc2nc(N(C)C4CC5CCC(C4)N5)ccc2-3)cnn1
InChIInChI=1S/C25H26FN5O2/c1-31(17-10-15-3-4-16(11-17)28-15)22-8-7-20-19-6-5-18(14-9-23(32-2)30-27-12-14)24(26)21(19)13-33-25(20)29-22/h5-9,12,15-17,28H,3-4,10-11,13H2,1-2H3
InChIKeyHMFYJMCBCOVBIV-UHFFFAOYSA-N
XLogP3.96
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine with MolForge

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Related Compounds

1-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
CID 146464693
US12421228, Example 17
CID 155235127
US12421228, Example 20
CID 155235129
US12421228, Example 19
CID 155235423
US12421228, Example 5
CID 155239848
US12421228, Example 12
CID 155239849
US12421228, Example 6
CID 155239851
US12421228, Example 11
CID 155239852
(R)-2-(3-((7-fluoro-6-(8-methyl-2,3-dihydro-
CID 160037447
(2S)-2-[3-[[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]amino]pyrazol-1-yl]propanenitrile
CID 160037449
2-((7-fluoro-6-(5-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-6-yl)isoquinolin-3-yl)amino)-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
CID 162156479
6-[(2S)-2-(3-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethyl]-N-[(3S,4S)-3-fluorooxan-4-yl]isoquinolin-3-amine
CID 90005598

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine (CID 167503176) is N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine is COc1cc(-c2ccc3c(c2F)COc2nc(N(C)C4CC5CCC(C4)N5)ccc2-3)cnn1.
What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
The InChIKey is HMFYJMCBCOVBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O2/c1-31(17-10-15-3-4-16(11-17)28-15)22-8-7-20-19-6-5-18(14-9-23(32-2)30-27-12-14)24(26)21(19)13-33-25(20)29-22/h5-9,12,15-17,28H,3-4,10-11,13H2,1-2H3.
What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine?
N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine has a molecular weight of 447.51 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-7-fluoro-8-(6-methoxypyridazin-4-yl)-N-methyl-6H-isochromeno[3,4-b]pyridin-3-amine is sourced from PubChem (CID 167503176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).