7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol

C27H26FN9O — CID 135342401

IUPAC7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NCCC2O
InChIInChI=1S/C27H26FN9O/c1-14-18(11-33-27-20(38)2-4-31-26(14)27)17-8-15-9-21(32-12-19(15)25(29)24(17)28)34-22-10-16-3-6-36-7-5-30-23(36)13-37(16)35-22/h5,7-12,20,31,38H,2-4,6,13,29H2,1H3,(H,32,34,35)
InChIKeyORWXSQWREPEHIH-UHFFFAOYSA-N
MW511.57 g/mol
LogP3.92
Rot. Bonds3

About 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol

7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol (PubChem CID 135342401) has the molecular formula C27H26FN9O and a molecular weight of 511.57 g/mol. Its IUPAC name is 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol.

Molecular Properties

Compound Name7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol
PubChem CID135342401
Molecular FormulaC27H26FN9O
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Name7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NCCC2O
InChIInChI=1S/C27H26FN9O/c1-14-18(11-33-27-20(38)2-4-31-26(14)27)17-8-15-9-21(32-12-19(15)25(29)24(17)28)34-22-10-16-3-6-36-7-5-30-23(36)13-37(16)35-22/h5,7-12,20,31,38H,2-4,6,13,29H2,1H3,(H,32,34,35)
InChIKeyORWXSQWREPEHIH-UHFFFAOYSA-N
XLogP3.92
TPSA131.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
The IUPAC name of 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol (CID 135342401) is 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol.
What is the SMILES notation for 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
The canonical SMILES for 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NCCC2O.
What is the InChIKey of 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
The InChIKey is ORWXSQWREPEHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN9O/c1-14-18(11-33-27-20(38)2-4-31-26(14)27)17-8-15-9-21(32-12-19(15)25(29)24(17)28)34-22-10-16-3-6-36-7-5-30-23(36)13-37(16)35-22/h5,7-12,20,31,38H,2-4,6,13,29H2,1H3,(H,32,34,35).
What are the key properties of 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol?
7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol has a molecular weight of 511.57 g/mol, XLogP of 3.92, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-amino-7-fluoro-3-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-ylamino)isoquinolin-6-yl]-8-methyl-1,2,3,4-tetrahydro-1,5-naphthyridin-4-ol is sourced from PubChem (CID 135342401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).