tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate

C92H90F4N28O9 — CID 154572855

IUPACtetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.O
InChIInChI=1S/4C23H22FN7O2.H2O/c4*1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19;/h4*3-9,11,13-14,22H,2,10,12,15H2,1H3;1H2/t4*22-;/m0000./s1
InChIKeyVFOCOQRYYZPTLV-RUCMDRKWSA-N
MW1807.91 g/mol
LogP10.62
Rot. Bonds20

About tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate

tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate (PubChem CID 154572855) has the molecular formula C92H90F4N28O9 and a molecular weight of 1807.91 g/mol. Its IUPAC name is tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate.

Molecular Properties

Compound Nametetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate
PubChem CID154572855
Molecular FormulaC92H90F4N28O9
Molecular Weight1807.91 g/mol
Exact Mass1806.74
IUPAC Nametetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.O
InChIInChI=1S/4C23H22FN7O2.H2O/c4*1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19;/h4*3-9,11,13-14,22H,2,10,12,15H2,1H3;1H2/t4*22-;/m0000./s1
InChIKeyVFOCOQRYYZPTLV-RUCMDRKWSA-N
XLogP10.62
TPSA395.34 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001807.91
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

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Frequently Asked Questions

What is the IUPAC name of tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate?
The IUPAC name of tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate (CID 154572855) is tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate.
What is the SMILES notation for tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate?
The canonical SMILES for tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate is Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1.O.
What is the InChIKey of tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate?
The InChIKey is VFOCOQRYYZPTLV-RUCMDRKWSA-N. The full InChI is InChI=1S/4C23H22FN7O2.H2O/c4*1-16-3-6-21(31-26-8-9-27-31)18(13-16)23(32)30-10-2-12-33-22(30)15-29-11-7-20(28-29)19-5-4-17(24)14-25-19;/h4*3-9,11,13-14,22H,2,10,12,15H2,1H3;1H2/t4*22-;/m0000./s1.
What are the key properties of tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate?
tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate has a molecular weight of 1807.91 g/mol, XLogP of 10.62, 20 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis([(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone);hydrate is sourced from PubChem (CID 154572855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).