(11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C20H27ClFN7O2 — CID 137418365

IUPAC(11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CC(F)CN(C3COC3)C1)OCC[C@@H](C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C20H27ClFN7O2/c1-11-3-4-31-19-17(25-20-23-6-16(21)18(24-11)26-20)12(2)29(27-19)14-5-13(22)7-28(8-14)15-9-30-10-15/h6,11,13-15H,3-5,7-10H2,1-2H3,(H2,23,24,25,26)/t11-,13?,14?/m1/s1
InChIKeyPXIYZABXXSSTPK-LMWSTFAQSA-N
MW451.93 g/mol
LogP2.95
Rot. Bonds2

About (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

(11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 137418365) has the molecular formula C20H27ClFN7O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

Compound Name(11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID137418365
Molecular FormulaC20H27ClFN7O2
Molecular Weight451.93 g/mol
Exact Mass451.19
IUPAC Name(11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CC(F)CN(C3COC3)C1)OCC[C@@H](C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C20H27ClFN7O2/c1-11-3-4-31-19-17(25-20-23-6-16(21)18(24-11)26-20)12(2)29(27-19)14-5-13(22)7-28(8-14)15-9-30-10-15/h6,11,13-15H,3-5,7-10H2,1-2H3,(H2,23,24,25,26)/t11-,13?,14?/m1/s1
InChIKeyPXIYZABXXSSTPK-LMWSTFAQSA-N
XLogP2.95
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.93
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The IUPAC name of (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 137418365) is (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.
What is the SMILES notation for (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The canonical SMILES for (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1c2c(nn1C1CC(F)CN(C3COC3)C1)OCC[C@@H](C)Nc1nc(ncc1Cl)N2.
What is the InChIKey of (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
The InChIKey is PXIYZABXXSSTPK-LMWSTFAQSA-N. The full InChI is InChI=1S/C20H27ClFN7O2/c1-11-3-4-31-19-17(25-20-23-6-16(21)18(24-11)26-20)12(2)29(27-19)14-5-13(22)7-28(8-14)15-9-30-10-15/h6,11,13-15H,3-5,7-10H2,1-2H3,(H2,23,24,25,26)/t11-,13?,14?/m1/s1.
What are the key properties of (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?
(11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 451.93 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-chloro-5-[5-fluoro-1-(oxetan-3-yl)piperidin-3-yl]-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 137418365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).