7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

C27H26FN9 — CID 140921520

IUPAC7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C27H26FN9/c1-15-19(12-32-21-3-2-5-31-27(15)21)18-9-16-10-22(33-13-20(16)26(29)25(18)28)34-23-11-17-4-7-36-8-6-30-24(36)14-37(17)35-23/h6,8-13,31H,2-5,7,14,29H2,1H3,(H,33,34,35)
InChIKeyRJAXXCKLYZWGLB-UHFFFAOYSA-N
MW495.57 g/mol
LogP4.43
Rot. Bonds3

About 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (PubChem CID 140921520) has the molecular formula C27H26FN9 and a molecular weight of 495.57 g/mol. Its IUPAC name is 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.

Molecular Properties

Compound Name7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
PubChem CID140921520
Molecular FormulaC27H26FN9
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C27H26FN9/c1-15-19(12-32-21-3-2-5-31-27(15)21)18-9-16-10-22(33-13-20(16)26(29)25(18)28)34-23-11-17-4-7-36-8-6-30-24(36)14-37(17)35-23/h6,8-13,31H,2-5,7,14,29H2,1H3,(H,33,34,35)
InChIKeyRJAXXCKLYZWGLB-UHFFFAOYSA-N
XLogP4.43
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-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-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The IUPAC name of 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (CID 140921520) is 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.
What is the SMILES notation for 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The canonical SMILES for 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
The InChIKey is RJAXXCKLYZWGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9/c1-15-19(12-32-21-3-2-5-31-27(15)21)18-9-16-10-22(33-13-20(16)26(29)25(18)28)34-23-11-17-4-7-36-8-6-30-24(36)14-37(17)35-23/h6,8-13,31H,2-5,7,14,29H2,1H3,(H,33,34,35).
What are the key properties of 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?
7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine has a molecular weight of 495.57 g/mol, XLogP of 4.43, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is sourced from PubChem (CID 140921520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).