14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C17H22ClFN6O3 — CID 137418241

IUPAC14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCOC1CNc2nc(ncc2Cl)Nc2c(nn(C3CCOCC3F)c2C)OC1
InChIInChI=1S/C17H22ClFN6O3/c1-9-14-16(24-25(9)13-3-4-27-8-12(13)19)28-7-10(26-2)5-20-15-11(18)6-21-17(22-14)23-15/h6,10,12-13H,3-5,7-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyQXECUESOKSFNDM-UHFFFAOYSA-N
MW412.85 g/mol
LogP2.50
Rot. Bonds2

About 14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-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 137418241) has the molecular formula C17H22ClFN6O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID137418241
Molecular FormulaC17H22ClFN6O3
Molecular Weight412.85 g/mol
Exact Mass412.14
IUPAC Name14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCOC1CNc2nc(ncc2Cl)Nc2c(nn(C3CCOCC3F)c2C)OC1
InChIInChI=1S/C17H22ClFN6O3/c1-9-14-16(24-25(9)13-3-4-27-8-12(13)19)28-7-10(26-2)5-20-15-11(18)6-21-17(22-14)23-15/h6,10,12-13H,3-5,7-8H2,1-2H3,(H2,20,21,22,23)
InChIKeyQXECUESOKSFNDM-UHFFFAOYSA-N
XLogP2.50
TPSA95.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 137418241) is 14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is COC1CNc2nc(ncc2Cl)Nc2c(nn(C3CCOCC3F)c2C)OC1.
What is the InChIKey of 14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-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 QXECUESOKSFNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6O3/c1-9-14-16(24-25(9)13-3-4-27-8-12(13)19)28-7-10(26-2)5-20-15-11(18)6-21-17(22-14)23-15/h6,10,12-13H,3-5,7-8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of 14-chloro-5-(3-fluorooxan-4-yl)-10-methoxy-4-methyl-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-fluorooxan-4-yl)-10-methoxy-4-methyl-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 412.85 g/mol, XLogP of 2.50, 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-fluorooxan-4-yl)-10-methoxy-4-methyl-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 137418241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).