5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C15H13F2N5O — CID 67695846

IUPAC5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOc1ccc2c(c1)-c1c(C)nnn1Cc1c(C(F)F)ncn1-2
InChIInChI=1S/C15H13F2N5O/c1-8-14-10-5-9(23-2)3-4-11(10)21-7-18-13(15(16)17)12(21)6-22(14)20-19-8/h3-5,7,15H,6H2,1-2H3
InChIKeyAKJQFHPLTLBENM-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.75
Rot. Bonds2

About 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 67695846) has the molecular formula C15H13F2N5O and a molecular weight of 317.30 g/mol. Its IUPAC name is 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID67695846
Molecular FormulaC15H13F2N5O
Molecular Weight317.30 g/mol
Exact Mass317.11
IUPAC Name5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOc1ccc2c(c1)-c1c(C)nnn1Cc1c(C(F)F)ncn1-2
InChIInChI=1S/C15H13F2N5O/c1-8-14-10-5-9(23-2)3-4-11(10)21-7-18-13(15(16)17)12(21)6-22(14)20-19-8/h3-5,7,15H,6H2,1-2H3
InChIKeyAKJQFHPLTLBENM-UHFFFAOYSA-N
XLogP2.75
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 67695846) is 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is COc1ccc2c(c1)-c1c(C)nnn1Cc1c(C(F)F)ncn1-2.
What is the InChIKey of 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is AKJQFHPLTLBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O/c1-8-14-10-5-9(23-2)3-4-11(10)21-7-18-13(15(16)17)12(21)6-22(14)20-19-8/h3-5,7,15H,6H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 317.30 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-15-methoxy-11-methyl-2,4,8,9,10-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 67695846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).