8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

C26H37FN6O — CID 146433021

IUPAC8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESCc1c(F)cccc1N1CCCc2c(nc(OCCC3CCCN3C)nc2N2CCNCC2)C1
InChIInChI=1S/C26H37FN6O/c1-19-22(27)8-3-9-24(19)33-14-5-7-21-23(18-33)29-26(30-25(21)32-15-11-28-12-16-32)34-17-10-20-6-4-13-31(20)2/h3,8-9,20,28H,4-7,10-18H2,1-2H3
InChIKeyZUIIXUTYBTZIDP-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.15
Rot. Bonds6

About 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (PubChem CID 146433021) has the molecular formula C26H37FN6O and a molecular weight of 468.62 g/mol. Its IUPAC name is 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.

Molecular Properties

Compound Name8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
PubChem CID146433021
Molecular FormulaC26H37FN6O
Molecular Weight468.62 g/mol
Exact Mass468.30
IUPAC Name8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESCc1c(F)cccc1N1CCCc2c(nc(OCCC3CCCN3C)nc2N2CCNCC2)C1
InChIInChI=1S/C26H37FN6O/c1-19-22(27)8-3-9-24(19)33-14-5-7-21-23(18-33)29-26(30-25(21)32-15-11-28-12-16-32)34-17-10-20-6-4-13-31(20)2/h3,8-9,20,28H,4-7,10-18H2,1-2H3
InChIKeyZUIIXUTYBTZIDP-UHFFFAOYSA-N
XLogP3.15
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The IUPAC name of 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (CID 146433021) is 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.
What is the SMILES notation for 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The canonical SMILES for 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is Cc1c(F)cccc1N1CCCc2c(nc(OCCC3CCCN3C)nc2N2CCNCC2)C1.
What is the InChIKey of 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The InChIKey is ZUIIXUTYBTZIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN6O/c1-19-22(27)8-3-9-24(19)33-14-5-7-21-23(18-33)29-26(30-25(21)32-15-11-28-12-16-32)34-17-10-20-6-4-13-31(20)2/h3,8-9,20,28H,4-7,10-18H2,1-2H3.
What are the key properties of 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine has a molecular weight of 468.62 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluoro-2-methylphenyl)-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is sourced from PubChem (CID 146433021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).