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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one

C27H24FN9O2 — CID 135343277

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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2(C)O
InChIInChI=1S/C27H24FN9O2/c1-13-17(10-32-25-24(13)34-26(38)27(25,2)39)16-7-14-8-19(31-11-18(14)23(29)22(16)28)33-20-9-15-3-5-36-6-4-30-21(36)12-37(15)35-20/h4,6-11,39H,3,5,12,29H2,1-2H3,(H,34,38)(H,31,33,35)
InChIKeyQJHHKXNERPNLPR-UHFFFAOYSA-N
MW525.55 g/mol
LogP3.23
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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one (PubChem CID 135343277) has the molecular formula C27H24FN9O2 and a molecular weight of 525.55 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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one
PubChem CID135343277
Molecular FormulaC27H24FN9O2
Molecular Weight525.55 g/mol
Exact Mass525.20
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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2(C)O
InChIInChI=1S/C27H24FN9O2/c1-13-17(10-32-25-24(13)34-26(38)27(25,2)39)16-7-14-8-19(31-11-18(14)23(29)22(16)28)33-20-9-15-3-5-36-6-4-30-21(36)12-37(15)35-20/h4,6-11,39H,3,5,12,29H2,1-2H3,(H,34,38)(H,31,33,35)
InChIKeyQJHHKXNERPNLPR-UHFFFAOYSA-N
XLogP3.23
TPSA148.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one (CID 135343277) 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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)cnc2c1NC(=O)C2(C)O.
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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one?
The InChIKey is QJHHKXNERPNLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O2/c1-13-17(10-32-25-24(13)34-26(38)27(25,2)39)16-7-14-8-19(31-11-18(14)23(29)22(16)28)33-20-9-15-3-5-36-6-4-30-21(36)12-37(15)35-20/h4,6-11,39H,3,5,12,29H2,1-2H3,(H,34,38)(H,31,33,35).
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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one has a molecular weight of 525.55 g/mol, XLogP of 3.23, 3 rotatable bonds, 4 hydrogen bond donors, and 10 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]-3-hydroxy-3,7-dimethyl-1H-pyrrolo[3,2-b]pyridin-2-one is sourced from PubChem (CID 135343277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).