7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

C25H23FN8 — CID 135343668

IUPAC7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)Cc3ncn(C)c3CC4)ncc2c(N)c1F
InChIInChI=1S/C25H23FN8/c1-14-5-6-28-10-18(14)17-7-15-8-22(29-11-19(15)25(27)24(17)26)31-23-9-16-3-4-21-20(12-34(16)32-23)30-13-33(21)2/h5-11,13H,3-4,12,27H2,1-2H3,(H,29,31,32)
InChIKeyNBEJZSYEYSYQEL-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.15
Rot. Bonds3

About 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (PubChem CID 135343668) has the molecular formula C25H23FN8 and a molecular weight of 454.51 g/mol. Its IUPAC name is 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.

Molecular Properties

Compound Name7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
PubChem CID135343668
Molecular FormulaC25H23FN8
Molecular Weight454.51 g/mol
Exact Mass454.20
IUPAC Name7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1ccncc1-c1cc2cc(Nc3cc4n(n3)Cc3ncn(C)c3CC4)ncc2c(N)c1F
InChIInChI=1S/C25H23FN8/c1-14-5-6-28-10-18(14)17-7-15-8-22(29-11-19(15)25(27)24(17)26)31-23-9-16-3-4-21-20(12-34(16)32-23)30-13-33(21)2/h5-11,13H,3-4,12,27H2,1-2H3,(H,29,31,32)
InChIKeyNBEJZSYEYSYQEL-UHFFFAOYSA-N
XLogP4.15
TPSA99.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The IUPAC name of 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (CID 135343668) is 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.
What is the SMILES notation for 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The canonical SMILES for 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is Cc1ccncc1-c1cc2cc(Nc3cc4n(n3)Cc3ncn(C)c3CC4)ncc2c(N)c1F.
What is the InChIKey of 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The InChIKey is NBEJZSYEYSYQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8/c1-14-5-6-28-10-18(14)17-7-15-8-22(29-11-19(15)25(27)24(17)26)31-23-9-16-3-4-21-20(12-34(16)32-23)30-13-33(21)2/h5-11,13H,3-4,12,27H2,1-2H3,(H,29,31,32).
What are the key properties of 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine has a molecular weight of 454.51 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-methyl-3-pyridinyl)-3-N-(6-methyl-1,4,6,13-tetrazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is sourced from PubChem (CID 135343668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).