14-chloro-11-(fluoromethyl)-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

C17H22ClFN6O2 — CID 137418250

IUPAC14-chloro-11-(fluoromethyl)-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)OCCC(CF)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C17H22ClFN6O2/c1-10-14-16(24-25(10)12-3-5-26-6-4-12)27-7-2-11(8-19)21-15-13(18)9-20-17(22-14)23-15/h9,11-12H,2-8H2,1H3,(H2,20,21,22,23)
InChIKeyBZLBYGGWQVUYNR-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.26
Rot. Bonds2

About 14-chloro-11-(fluoromethyl)-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-11-(fluoromethyl)-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 137418250) has the molecular formula C17H22ClFN6O2 and a molecular weight of 396.85 g/mol. Its IUPAC name is 14-chloro-11-(fluoromethyl)-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-11-(fluoromethyl)-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 CID137418250
Molecular FormulaC17H22ClFN6O2
Molecular Weight396.85 g/mol
Exact Mass396.15
IUPAC Name14-chloro-11-(fluoromethyl)-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)OCCC(CF)Nc1nc(ncc1Cl)N2
InChIInChI=1S/C17H22ClFN6O2/c1-10-14-16(24-25(10)12-3-5-26-6-4-12)27-7-2-11(8-19)21-15-13(18)9-20-17(22-14)23-15/h9,11-12H,2-8H2,1H3,(H2,20,21,22,23)
InChIKeyBZLBYGGWQVUYNR-UHFFFAOYSA-N
XLogP3.26
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
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 14-chloro-11-(fluoromethyl)-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-11-(fluoromethyl)-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-11-(fluoromethyl)-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 137418250) is 14-chloro-11-(fluoromethyl)-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-11-(fluoromethyl)-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-11-(fluoromethyl)-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)OCCC(CF)Nc1nc(ncc1Cl)N2.
What is the InChIKey of 14-chloro-11-(fluoromethyl)-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 BZLBYGGWQVUYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN6O2/c1-10-14-16(24-25(10)12-3-5-26-6-4-12)27-7-2-11(8-19)21-15-13(18)9-20-17(22-14)23-15/h9,11-12H,2-8H2,1H3,(H2,20,21,22,23).
What are the key properties of 14-chloro-11-(fluoromethyl)-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-11-(fluoromethyl)-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 396.85 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-chloro-11-(fluoromethyl)-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 137418250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).