3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one

C27H24FN9O — CID 135343247

IUPAC3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1CN(C)C2=O
InChIInChI=1S/C27H24FN9O/c1-14-18(10-32-26-20(14)12-35(2)27(26)38)17-7-15-8-21(31-11-19(15)25(29)24(17)28)33-22-9-16-3-5-36-6-4-30-23(36)13-37(16)34-22/h4,6-11H,3,5,12-13,29H2,1-2H3,(H,31,33,34)
InChIKeyRLLDGKJWFOQABW-UHFFFAOYSA-N
MW509.55 g/mol
LogP3.65
Rot. Bonds3

About 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one

3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 135343247) has the molecular formula C27H24FN9O and a molecular weight of 509.55 g/mol. Its IUPAC name is 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID135343247
Molecular FormulaC27H24FN9O
Molecular Weight509.55 g/mol
Exact Mass509.21
IUPAC Name3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1CN(C)C2=O
InChIInChI=1S/C27H24FN9O/c1-14-18(10-32-26-20(14)12-35(2)27(26)38)17-7-15-8-21(31-11-19(15)25(29)24(17)28)33-22-9-16-3-5-36-6-4-30-23(36)13-37(16)34-22/h4,6-11H,3,5,12-13,29H2,1-2H3,(H,31,33,34)
InChIKeyRLLDGKJWFOQABW-UHFFFAOYSA-N
XLogP3.65
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 135343247) is 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1CN(C)C2=O.
What is the InChIKey of 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is RLLDGKJWFOQABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O/c1-14-18(10-32-26-20(14)12-35(2)27(26)38)17-7-15-8-21(31-11-19(15)25(29)24(17)28)33-22-9-16-3-5-36-6-4-30-23(36)13-37(16)34-22/h4,6-11H,3,5,12-13,29H2,1-2H3,(H,31,33,34).
What are the key properties of 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one?
3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 509.55 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-4,6-dimethyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 135343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).