1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol

C22H25F2N7O4S — CID 164607505

IUPAC1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc2nc(F)n3nc([C@@H]4CN(c5cn(CC(C)(C)O)nc5C)CCS4(=O)=O)nc3c2cc1F
InChIInChI=1S/C22H25F2N7O4S/c1-12-16(9-30(27-12)11-22(2,3)32)29-5-6-36(33,34)18(10-29)19-26-20-13-7-14(23)17(35-4)8-15(13)25-21(24)31(20)28-19/h7-9,18,32H,5-6,10-11H2,1-4H3/t18-/m0/s1
InChIKeyAFPBRBSIMHJPSB-SFHVURJKSA-N
MW521.55 g/mol
LogP1.82
Rot. Bonds5

About 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 164607505) has the molecular formula C22H25F2N7O4S and a molecular weight of 521.55 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID164607505
Molecular FormulaC22H25F2N7O4S
Molecular Weight521.55 g/mol
Exact Mass521.17
IUPAC Name1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol
SMILESCOc1cc2nc(F)n3nc([C@@H]4CN(c5cn(CC(C)(C)O)nc5C)CCS4(=O)=O)nc3c2cc1F
InChIInChI=1S/C22H25F2N7O4S/c1-12-16(9-30(27-12)11-22(2,3)32)29-5-6-36(33,34)18(10-29)19-26-20-13-7-14(23)17(35-4)8-15(13)25-21(24)31(20)28-19/h7-9,18,32H,5-6,10-11H2,1-4H3/t18-/m0/s1
InChIKeyAFPBRBSIMHJPSB-SFHVURJKSA-N
XLogP1.82
TPSA127.74 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.55
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol (CID 164607505) is 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol is COc1cc2nc(F)n3nc([C@@H]4CN(c5cn(CC(C)(C)O)nc5C)CCS4(=O)=O)nc3c2cc1F.
What is the InChIKey of 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is AFPBRBSIMHJPSB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F2N7O4S/c1-12-16(9-30(27-12)11-22(2,3)32)29-5-6-36(33,34)18(10-29)19-26-20-13-7-14(23)17(35-4)8-15(13)25-21(24)31(20)28-19/h7-9,18,32H,5-6,10-11H2,1-4H3/t18-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 521.55 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(5,9-difluoro-8-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)-1,1-dioxo-1,4-thiazinan-4-yl]-3-methylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 164607505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).