14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 137418260

IUPAC14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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(nn1C1CCN(C3COC3)CC1F)OCCC(C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C20H27ClFN7O2/c1-11-4-6-31-19-17(25-20-23-7-14(21)18(24-11)26-20)12(2)29(27-19)16-3-5-28(8-15(16)22)13-9-30-10-13/h7,11,13,15-16H,3-6,8-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyRWYHLBBJJRYCFE-UHFFFAOYSA-N
MW451.93 g/mol
LogP2.95
Rot. Bonds2

About 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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

14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 137418260) has the molecular formula C20H27ClFN7O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 Name14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 CID137418260
Molecular FormulaC20H27ClFN7O2
Molecular Weight451.93 g/mol
Exact Mass451.19
IUPAC Name14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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(nn1C1CCN(C3COC3)CC1F)OCCC(C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C20H27ClFN7O2/c1-11-4-6-31-19-17(25-20-23-7-14(21)18(24-11)26-20)12(2)29(27-19)16-3-5-28(8-15(16)22)13-9-30-10-13/h7,11,13,15-16H,3-6,8-10H2,1-2H3,(H2,23,24,25,26)
InChIKeyRWYHLBBJJRYCFE-UHFFFAOYSA-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 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 137418260) is 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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(nn1C1CCN(C3COC3)CC1F)OCCC(C)Nc1nc(ncc1Cl)N2.
What is the InChIKey of 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 RWYHLBBJJRYCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClFN7O2/c1-11-4-6-31-19-17(25-20-23-7-14(21)18(24-11)26-20)12(2)29(27-19)16-3-5-28(8-15(16)22)13-9-30-10-13/h7,11,13,15-16H,3-6,8-10H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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?
14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 14-chloro-5-[3-fluoro-1-(oxetan-3-yl)piperidin-4-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 137418260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).