2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H29FN8O2 — CID 140921212

IUPAC2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O
InChIInChI=1S/C27H29FN8O2/c1-13-17(10-31-25-24(13)33-27(2,3)26(25)38)16-7-14-8-19(30-11-18(14)23(29)22(16)28)32-20-9-15-5-6-35(4)21(37)12-36(15)34-20/h7-11,26,33,38H,5-6,12,29H2,1-4H3,(H,30,32,34)
InChIKeyVCJJWVAZUKSLRZ-UHFFFAOYSA-N
MW516.58 g/mol
LogP3.52
Rot. Bonds3

About 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 140921212) has the molecular formula C27H29FN8O2 and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID140921212
Molecular FormulaC27H29FN8O2
Molecular Weight516.58 g/mol
Exact Mass516.24
IUPAC Name2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O
InChIInChI=1S/C27H29FN8O2/c1-13-17(10-31-25-24(13)33-27(2,3)26(25)38)16-7-14-8-19(30-11-18(14)23(29)22(16)28)32-20-9-15-5-6-35(4)21(37)12-36(15)34-20/h7-11,26,33,38H,5-6,12,29H2,1-4H3,(H,30,32,34)
InChIKeyVCJJWVAZUKSLRZ-UHFFFAOYSA-N
XLogP3.52
TPSA134.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 140921212) is 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.
What is the SMILES notation for 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(-c2cc3cc(Nc4cc5n(n4)CC(=O)N(C)CC5)ncc3c(N)c2F)cnc2c1NC(C)(C)C2O.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is VCJJWVAZUKSLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-13-17(10-31-25-24(13)33-27(2,3)26(25)38)16-7-14-8-19(30-11-18(14)23(29)22(16)28)32-20-9-15-5-6-35(4)21(37)12-36(15)34-20/h7-11,26,33,38H,5-6,12,29H2,1-4H3,(H,30,32,34).
What are the key properties of 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 516.58 g/mol, XLogP of 3.52, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-(3-hydroxy-2,2,7-trimethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-yl)isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 140921212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).