8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

C25H37FN6O — CID 170115145

IUPAC8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESCC1=C(F)CCC=C1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNCC2)C1
InChIInChI=1S/C25H37FN6O/c1-18-21(26)8-3-9-23(18)32-13-5-7-20-22(16-32)28-25(33-17-19-6-4-12-30(19)2)29-24(20)31-14-10-27-11-15-31/h9,19,27H,3-8,10-17H2,1-2H3/t19-/m0/s1
InChIKeyQYPBEAXHJGCYHD-IBGZPJMESA-N
MW456.61 g/mol
LogP3.03
Rot. Bonds5

About 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine

8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (PubChem CID 170115145) has the molecular formula C25H37FN6O and a molecular weight of 456.61 g/mol. Its IUPAC name is 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.

Molecular Properties

Compound Name8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
PubChem CID170115145
Molecular FormulaC25H37FN6O
Molecular Weight456.61 g/mol
Exact Mass456.30
IUPAC Name8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
SMILESCC1=C(F)CCC=C1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNCC2)C1
InChIInChI=1S/C25H37FN6O/c1-18-21(26)8-3-9-23(18)32-13-5-7-20-22(16-32)28-25(33-17-19-6-4-12-30(19)2)29-24(20)31-14-10-27-11-15-31/h9,19,27H,3-8,10-17H2,1-2H3/t19-/m0/s1
InChIKeyQYPBEAXHJGCYHD-IBGZPJMESA-N
XLogP3.03
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The IUPAC name of 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine (CID 170115145) is 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine.
What is the SMILES notation for 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The canonical SMILES for 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is CC1=C(F)CCC=C1N1CCCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCNCC2)C1.
What is the InChIKey of 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
The InChIKey is QYPBEAXHJGCYHD-IBGZPJMESA-N. The full InChI is InChI=1S/C25H37FN6O/c1-18-21(26)8-3-9-23(18)32-13-5-7-20-22(16-32)28-25(33-17-19-6-4-12-30(19)2)29-24(20)31-14-10-27-11-15-31/h9,19,27H,3-8,10-17H2,1-2H3/t19-/m0/s1.
What are the key properties of 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine?
8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine has a molecular weight of 456.61 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine is sourced from PubChem (CID 170115145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).