(11R)-14-chloro-5-(3-fluorooxan-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

C17H22ClFN6O2 — CID 137418344

IUPAC(11R)-14-chloro-5-(3-fluorooxan-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(nn1C1CCOCC1F)OCC[C@@H](C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C17H22ClFN6O2/c1-9-3-6-27-16-14(22-17-20-7-11(18)15(21-9)23-17)10(2)25(24-16)13-4-5-26-8-12(13)19/h7,9,12-13H,3-6,8H2,1-2H3,(H2,20,21,22,23)/t9-,12?,13?/m1/s1
InChIKeyWCJZOKCSEIOWCB-UHEGKEBESA-N
MW396.85 g/mol
LogP3.26
Rot. Bonds1

About (11R)-14-chloro-5-(3-fluorooxan-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

(11R)-14-chloro-5-(3-fluorooxan-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 137418344) has the molecular formula C17H22ClFN6O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is (11R)-14-chloro-5-(3-fluorooxan-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 Name(11R)-14-chloro-5-(3-fluorooxan-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 CID137418344
Molecular FormulaC17H22ClFN6O2
Molecular Weight396.85 g/mol
Exact Mass396.15
IUPAC Name(11R)-14-chloro-5-(3-fluorooxan-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(nn1C1CCOCC1F)OCC[C@@H](C)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C17H22ClFN6O2/c1-9-3-6-27-16-14(22-17-20-7-11(18)15(21-9)23-17)10(2)25(24-16)13-4-5-26-8-12(13)19/h7,9,12-13H,3-6,8H2,1-2H3,(H2,20,21,22,23)/t9-,12?,13?/m1/s1
InChIKeyWCJZOKCSEIOWCB-UHEGKEBESA-N
XLogP3.26
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (11R)-14-chloro-5-(3-fluorooxan-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 (11R)-14-chloro-5-(3-fluorooxan-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 (11R)-14-chloro-5-(3-fluorooxan-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 137418344) is (11R)-14-chloro-5-(3-fluorooxan-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 (11R)-14-chloro-5-(3-fluorooxan-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 (11R)-14-chloro-5-(3-fluorooxan-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(nn1C1CCOCC1F)OCC[C@@H](C)Nc1nc(ncc1Cl)N2.
What is the InChIKey of (11R)-14-chloro-5-(3-fluorooxan-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 WCJZOKCSEIOWCB-UHEGKEBESA-N. The full InChI is InChI=1S/C17H22ClFN6O2/c1-9-3-6-27-16-14(22-17-20-7-11(18)15(21-9)23-17)10(2)25(24-16)13-4-5-26-8-12(13)19/h7,9,12-13H,3-6,8H2,1-2H3,(H2,20,21,22,23)/t9-,12?,13?/m1/s1.
What are the key properties of (11R)-14-chloro-5-(3-fluorooxan-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?
(11R)-14-chloro-5-(3-fluorooxan-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 396.85 g/mol, XLogP of 3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-14-chloro-5-(3-fluorooxan-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 137418344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).