7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile

C25H28FN5O2S — CID 72948723

IUPAC7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN3C(=CNC3C#N)C2)cc1F
InChIInChI=1S/C25H28FN5O2S/c1-18-7-10-24(19-5-3-2-4-6-19)34(32,33)31(18)16-20-8-9-21(13-23(20)26)29-11-12-30-22(17-29)15-28-25(30)14-27/h2-6,8-9,13,15,18,24-25,28H,7,10-12,16-17H2,1H3/t18-,24?,25?/m0/s1
InChIKeyKVBZHCXCFBEQLK-UTTDKNERSA-N
MW481.60 g/mol
LogP3.30
Rot. Bonds4

About 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile

7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile (PubChem CID 72948723) has the molecular formula C25H28FN5O2S and a molecular weight of 481.60 g/mol. Its IUPAC name is 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile.

Molecular Properties

Compound Name7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile
PubChem CID72948723
Molecular FormulaC25H28FN5O2S
Molecular Weight481.60 g/mol
Exact Mass481.19
IUPAC Name7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile
SMILESC[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN3C(=CNC3C#N)C2)cc1F
InChIInChI=1S/C25H28FN5O2S/c1-18-7-10-24(19-5-3-2-4-6-19)34(32,33)31(18)16-20-8-9-21(13-23(20)26)29-11-12-30-22(17-29)15-28-25(30)14-27/h2-6,8-9,13,15,18,24-25,28H,7,10-12,16-17H2,1H3/t18-,24?,25?/m0/s1
InChIKeyKVBZHCXCFBEQLK-UTTDKNERSA-N
XLogP3.30
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile?
The IUPAC name of 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile (CID 72948723) is 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile.
What is the SMILES notation for 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile?
The canonical SMILES for 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile is C[C@H]1CCC(c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CCN3C(=CNC3C#N)C2)cc1F.
What is the InChIKey of 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile?
The InChIKey is KVBZHCXCFBEQLK-UTTDKNERSA-N. The full InChI is InChI=1S/C25H28FN5O2S/c1-18-7-10-24(19-5-3-2-4-6-19)34(32,33)31(18)16-20-8-9-21(13-23(20)26)29-11-12-30-22(17-29)15-28-25(30)14-27/h2-6,8-9,13,15,18,24-25,28H,7,10-12,16-17H2,1H3/t18-,24?,25?/m0/s1.
What are the key properties of 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile?
7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-3,5,6,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-3-carbonitrile is sourced from PubChem (CID 72948723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).