6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one

C26H22FN9O — CID 135343203

IUPAC6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2
InChIInChI=1S/C26H22FN9O/c1-13-17(10-30-19-9-23(37)33-26(13)19)16-6-14-7-20(31-11-18(14)25(28)24(16)27)32-21-8-15-2-4-35-5-3-29-22(35)12-36(15)34-21/h3,5-8,10-11H,2,4,9,12,28H2,1H3,(H,33,37)(H,31,32,34)
InChIKeyWBLFEWWCFDAIRK-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.56
Rot. Bonds3

About 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one

6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one (PubChem CID 135343203) has the molecular formula C26H22FN9O and a molecular weight of 495.52 g/mol. Its IUPAC name is 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one.

Molecular Properties

Compound Name6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one
PubChem CID135343203
Molecular FormulaC26H22FN9O
Molecular Weight495.52 g/mol
Exact Mass495.19
IUPAC Name6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2
InChIInChI=1S/C26H22FN9O/c1-13-17(10-30-19-9-23(37)33-26(13)19)16-6-14-7-20(31-11-18(14)25(28)24(16)27)32-21-8-15-2-4-35-5-3-29-22(35)12-36(15)34-21/h3,5-8,10-11H,2,4,9,12,28H2,1H3,(H,33,37)(H,31,32,34)
InChIKeyWBLFEWWCFDAIRK-UHFFFAOYSA-N
XLogP3.56
TPSA128.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one?
The IUPAC name of 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one (CID 135343203) is 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one.
What is the SMILES notation for 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one?
The canonical SMILES for 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2.
What is the InChIKey of 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one?
The InChIKey is WBLFEWWCFDAIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O/c1-13-17(10-30-19-9-23(37)33-26(13)19)16-6-14-7-20(31-11-18(14)25(28)24(16)27)32-21-8-15-2-4-35-5-3-29-22(35)12-36(15)34-21/h3,5-8,10-11H,2,4,9,12,28H2,1H3,(H,33,37)(H,31,32,34).
What are the key properties of 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one?
6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one has a molecular weight of 495.52 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-7-methyl-1,3-dihydropyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 135343203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).