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

C16H20ClFN6O2 — CID 137418316

IUPAC14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CCOCC1)OCC(F)CNc1nc(ncc1Cl)N2
InChIInChI=1S/C16H20ClFN6O2/c1-9-13-15(23-24(9)11-2-4-25-5-3-11)26-8-10(18)6-19-14-12(17)7-20-16(21-13)22-14/h7,10-11H,2-6,8H2,1H3,(H2,19,20,21,22)
InChIKeyBALVBLCXZJNNPS-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.87
Rot. Bonds1

About 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-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 137418316) has the molecular formula C16H20ClFN6O2 and a molecular weight of 382.83 g/mol. Its IUPAC name is 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
PubChem CID137418316
Molecular FormulaC16H20ClFN6O2
Molecular Weight382.83 g/mol
Exact Mass382.13
IUPAC Name14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
SMILESCc1c2c(nn1C1CCOCC1)OCC(F)CNc1nc(ncc1Cl)N2
InChIInChI=1S/C16H20ClFN6O2/c1-9-13-15(23-24(9)11-2-4-25-5-3-11)26-8-10(18)6-19-14-12(17)7-20-16(21-13)22-14/h7,10-11H,2-6,8H2,1H3,(H2,19,20,21,22)
InChIKeyBALVBLCXZJNNPS-UHFFFAOYSA-N
XLogP2.87
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 137418316) is 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-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(nn1C1CCOCC1)OCC(F)CNc1nc(ncc1Cl)N2.
What is the InChIKey of 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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 BALVBLCXZJNNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O2/c1-9-13-15(23-24(9)11-2-4-25-5-3-11)26-8-10(18)6-19-14-12(17)7-20-16(21-13)22-14/h7,10-11H,2-6,8H2,1H3,(H2,19,20,21,22).
What are the key properties of 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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-10-fluoro-4-methyl-5-(oxan-4-yl)-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 382.83 g/mol, XLogP of 2.87, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-10-fluoro-4-methyl-5-(oxan-4-yl)-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 137418316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).