(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one

C40H46FN7O3 — CID 174371490

IUPAC(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one
SMILESC[C@@]1(N2CCOc3c(C4CCC(N5CCC(c6ccnc(-c7cc(-c8cccc(F)c8O)nnc7N)c6)CC5)CC4)cccc32)CCCNC1=O
InChIInChI=1S/C40H46FN7O3/c1-40(16-4-17-44-39(40)50)48-21-22-51-37-29(5-3-8-35(37)48)26-9-11-28(12-10-26)47-19-14-25(15-20-47)27-13-18-43-33(23-27)31-24-34(45-46-38(31)42)30-6-2-7-32(41)36(30)49/h2-3,5-8,13,18,23-26,28,49H,4,9-12,14-17,19-22H2,1H3,(H2,42,46)(H,44,50)/t26?,28?,40-/m1/s1
InChIKeyLGBIATYTIAOQSC-KGPMHLTMSA-N
MW691.85 g/mol
LogP6.41
Rot. Bonds6

About (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one

(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one (PubChem CID 174371490) has the molecular formula C40H46FN7O3 and a molecular weight of 691.85 g/mol. Its IUPAC name is (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one.

Molecular Properties

Compound Name(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one
PubChem CID174371490
Molecular FormulaC40H46FN7O3
Molecular Weight691.85 g/mol
Exact Mass691.36
IUPAC Name(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one
SMILESC[C@@]1(N2CCOc3c(C4CCC(N5CCC(c6ccnc(-c7cc(-c8cccc(F)c8O)nnc7N)c6)CC5)CC4)cccc32)CCCNC1=O
InChIInChI=1S/C40H46FN7O3/c1-40(16-4-17-44-39(40)50)48-21-22-51-37-29(5-3-8-35(37)48)26-9-11-28(12-10-26)47-19-14-25(15-20-47)27-13-18-43-33(23-27)31-24-34(45-46-38(31)42)30-6-2-7-32(41)36(30)49/h2-3,5-8,13,18,23-26,28,49H,4,9-12,14-17,19-22H2,1H3,(H2,42,46)(H,44,50)/t26?,28?,40-/m1/s1
InChIKeyLGBIATYTIAOQSC-KGPMHLTMSA-N
XLogP6.41
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.85
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one?
The IUPAC name of (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one (CID 174371490) is (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one.
What is the SMILES notation for (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one?
The canonical SMILES for (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one is C[C@@]1(N2CCOc3c(C4CCC(N5CCC(c6ccnc(-c7cc(-c8cccc(F)c8O)nnc7N)c6)CC5)CC4)cccc32)CCCNC1=O.
What is the InChIKey of (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one?
The InChIKey is LGBIATYTIAOQSC-KGPMHLTMSA-N. The full InChI is InChI=1S/C40H46FN7O3/c1-40(16-4-17-44-39(40)50)48-21-22-51-37-29(5-3-8-35(37)48)26-9-11-28(12-10-26)47-19-14-25(15-20-47)27-13-18-43-33(23-27)31-24-34(45-46-38(31)42)30-6-2-7-32(41)36(30)49/h2-3,5-8,13,18,23-26,28,49H,4,9-12,14-17,19-22H2,1H3,(H2,42,46)(H,44,50)/t26?,28?,40-/m1/s1.
What are the key properties of (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one?
(3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one has a molecular weight of 691.85 g/mol, XLogP of 6.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[8-[4-[4-[2-[3-amino-6-(3-fluoro-2-hydroxyphenyl)pyridazin-4-yl]-4-pyridinyl]piperidin-1-yl]cyclohexyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylpiperidin-2-one is sourced from PubChem (CID 174371490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).