2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C27H28FN7O2 — CID 135342948

IUPAC2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CC[C@@H]6O)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C27H28FN7O2/c1-14(2)34-6-5-16-9-24(33-35(16)13-25(34)37)32-23-8-15-7-18(26(28)27(29)19(15)12-31-23)20-10-30-11-21-17(20)3-4-22(21)36/h7-12,14,22,36H,3-6,13,29H2,1-2H3,(H,31,32,33)/t22-/m0/s1
InChIKeyWLOFDVHJCSFNQF-QFIPXVFZSA-N
MW501.57 g/mol
LogP3.73
Rot. Bonds4

About 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135342948) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one.

Molecular Properties

Compound Name2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135342948
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CC[C@@H]6O)c(F)c(N)c4cn3)nn2CC1=O
InChIInChI=1S/C27H28FN7O2/c1-14(2)34-6-5-16-9-24(33-35(16)13-25(34)37)32-23-8-15-7-18(26(28)27(29)19(15)12-31-23)20-10-30-11-21-17(20)3-4-22(21)36/h7-12,14,22,36H,3-6,13,29H2,1-2H3,(H,31,32,33)/t22-/m0/s1
InChIKeyWLOFDVHJCSFNQF-QFIPXVFZSA-N
XLogP3.73
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The IUPAC name of 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135342948) is 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-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-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The canonical SMILES for 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is CC(C)N1CCc2cc(Nc3cc4cc(-c5cncc6c5CC[C@@H]6O)c(F)c(N)c4cn3)nn2CC1=O.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is WLOFDVHJCSFNQF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-14(2)34-6-5-16-9-24(33-35(16)13-25(34)37)32-23-8-15-7-18(26(28)27(29)19(15)12-31-23)20-10-30-11-21-17(20)3-4-22(21)36/h7-12,14,22,36H,3-6,13,29H2,1-2H3,(H,31,32,33)/t22-/m0/s1.
What are the key properties of 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one has a molecular weight of 501.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-[(7S)-7-hydroxy-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]isoquinolin-3-yl]amino]-6-propan-2-yl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is sourced from PubChem (CID 135342948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).