7-fluoro-6-(8-fluoro-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

C27H25F2N9 — CID 140921256

IUPAC7-fluoro-6-(8-fluoro-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)cnc2c1NCCC2F
InChIInChI=1S/C27H25F2N9/c1-14-18(11-34-27-20(28)2-4-32-26(14)27)17-8-15-9-21(33-12-19(15)25(30)24(17)29)35-22-10-16-3-6-37-7-5-31-23(37)13-38(16)36-22/h5,7-12,20,32H,2-4,6,13,30H2,1H3,(H,33,35,36)
InChIKeyKPMVQVRNOULKST-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.89
Rot. Bonds3

About 7-fluoro-6-(8-fluoro-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-(8-fluoro-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 140921256) has the molecular formula C27H25F2N9 and a molecular weight of 513.56 g/mol. Its IUPAC name is 7-fluoro-6-(8-fluoro-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-(8-fluoro-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 CID140921256
Molecular FormulaC27H25F2N9
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name7-fluoro-6-(8-fluoro-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)cnc2c1NCCC2F
InChIInChI=1S/C27H25F2N9/c1-14-18(11-34-27-20(28)2-4-32-26(14)27)17-8-15-9-21(33-12-19(15)25(30)24(17)29)35-22-10-16-3-6-37-7-5-31-23(37)13-38(16)36-22/h5,7-12,20,32H,2-4,6,13,30H2,1H3,(H,33,35,36)
InChIKeyKPMVQVRNOULKST-UHFFFAOYSA-N
XLogP4.89
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-fluoro-6-(8-fluoro-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-(8-fluoro-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-(8-fluoro-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 140921256) is 7-fluoro-6-(8-fluoro-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-(8-fluoro-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-(8-fluoro-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)cnc2c1NCCC2F.
What is the InChIKey of 7-fluoro-6-(8-fluoro-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 KPMVQVRNOULKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N9/c1-14-18(11-34-27-20(28)2-4-32-26(14)27)17-8-15-9-21(33-12-19(15)25(30)24(17)29)35-22-10-16-3-6-37-7-5-31-23(37)13-38(16)36-22/h5,7-12,20,32H,2-4,6,13,30H2,1H3,(H,33,35,36).
What are the key properties of 7-fluoro-6-(8-fluoro-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-(8-fluoro-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 513.56 g/mol, XLogP of 4.89, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(8-fluoro-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 140921256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).