4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one

C34H41FN8O3 — CID 171624669

IUPAC4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one
SMILESCC1COC(=O)CN1c1cccc(N2c3nc(Nc4ccc(N5C[C@H]6CC5CN6C)c(F)c4)ncc3C3CCOC(C)(C)CC32)n1
InChIInChI=1S/C34H41FN8O3/c1-20-19-45-31(44)18-41(20)29-6-5-7-30(38-29)43-28-14-34(2,3)46-11-10-24(28)25-15-36-33(39-32(25)43)37-21-8-9-27(26(35)12-21)42-17-22-13-23(42)16-40(22)4/h5-9,12,15,20,22-24,28H,10-11,13-14,16-19H2,1-4H3,(H,36,37,39)/t20?,22-,23?,24?,28?/m1/s1
InChIKeyUNXATGFUTGQSKZ-NCXWLPSBSA-N
MW628.75 g/mol
LogP4.59
Rot. Bonds5

About 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one

4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one (PubChem CID 171624669) has the molecular formula C34H41FN8O3 and a molecular weight of 628.75 g/mol. Its IUPAC name is 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one.

Molecular Properties

Compound Name4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one
PubChem CID171624669
Molecular FormulaC34H41FN8O3
Molecular Weight628.75 g/mol
Exact Mass628.33
IUPAC Name4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one
SMILESCC1COC(=O)CN1c1cccc(N2c3nc(Nc4ccc(N5C[C@H]6CC5CN6C)c(F)c4)ncc3C3CCOC(C)(C)CC32)n1
InChIInChI=1S/C34H41FN8O3/c1-20-19-45-31(44)18-41(20)29-6-5-7-30(38-29)43-28-14-34(2,3)46-11-10-24(28)25-15-36-33(39-32(25)43)37-21-8-9-27(26(35)12-21)42-17-22-13-23(42)16-40(22)4/h5-9,12,15,20,22-24,28H,10-11,13-14,16-19H2,1-4H3,(H,36,37,39)/t20?,22-,23?,24?,28?/m1/s1
InChIKeyUNXATGFUTGQSKZ-NCXWLPSBSA-N
XLogP4.59
TPSA99.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.75
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one?
The IUPAC name of 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one (CID 171624669) is 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one.
What is the SMILES notation for 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one?
The canonical SMILES for 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one is CC1COC(=O)CN1c1cccc(N2c3nc(Nc4ccc(N5C[C@H]6CC5CN6C)c(F)c4)ncc3C3CCOC(C)(C)CC32)n1.
What is the InChIKey of 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one?
The InChIKey is UNXATGFUTGQSKZ-NCXWLPSBSA-N. The full InChI is InChI=1S/C34H41FN8O3/c1-20-19-45-31(44)18-41(20)29-6-5-7-30(38-29)43-28-14-34(2,3)46-11-10-24(28)25-15-36-33(39-32(25)43)37-21-8-9-27(26(35)12-21)42-17-22-13-23(42)16-40(22)4/h5-9,12,15,20,22-24,28H,10-11,13-14,16-19H2,1-4H3,(H,36,37,39)/t20?,22-,23?,24?,28?/m1/s1.
What are the key properties of 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one?
4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one has a molecular weight of 628.75 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-[3-fluoro-4-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-11,11-dimethyl-12-oxa-4,6,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6-trien-8-yl]-2-pyridinyl]-5-methylmorpholin-2-one is sourced from PubChem (CID 171624669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).