(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

C22H25ClFN5O — CID 153313122

IUPAC(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2cncn2c1-c1cccc(Cl)c1F
InChIInChI=1S/C22H25ClFN5O/c1-13-19(15-4-3-5-16(23)18(15)24)29-12-26-10-17(29)21(27-13)28-8-6-22(7-9-28)11-30-14(2)20(22)25/h3-5,10,12,14,20H,6-9,11,25H2,1-2H3/t14-,20+/m0/s1
InChIKeyAITUUNIXFYDDAT-VBKZILBWSA-N
MW429.93 g/mol
LogP3.83
Rot. Bonds2

About (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine

(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (PubChem CID 153313122) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.

Molecular Properties

Compound Name(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
PubChem CID153313122
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine
SMILESCc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2cncn2c1-c1cccc(Cl)c1F
InChIInChI=1S/C22H25ClFN5O/c1-13-19(15-4-3-5-16(23)18(15)24)29-12-26-10-17(29)21(27-13)28-8-6-22(7-9-28)11-30-14(2)20(22)25/h3-5,10,12,14,20H,6-9,11,25H2,1-2H3/t14-,20+/m0/s1
InChIKeyAITUUNIXFYDDAT-VBKZILBWSA-N
XLogP3.83
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The IUPAC name of (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine (CID 153313122) is (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine.
What is the SMILES notation for (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The canonical SMILES for (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c2cncn2c1-c1cccc(Cl)c1F.
What is the InChIKey of (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
The InChIKey is AITUUNIXFYDDAT-VBKZILBWSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-13-19(15-4-3-5-16(23)18(15)24)29-12-26-10-17(29)21(27-13)28-8-6-22(7-9-28)11-30-14(2)20(22)25/h3-5,10,12,14,20H,6-9,11,25H2,1-2H3/t14-,20+/m0/s1.
What are the key properties of (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine?
(3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine has a molecular weight of 429.93 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-[5-(3-chloro-2-fluorophenyl)-6-methylimidazo[1,5-a]pyrazin-8-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-amine is sourced from PubChem (CID 153313122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).