2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one

C23H23FN8O3 — CID 135343215

IUPAC2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(CO)c(=O)ncn1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F
InChIInChI=1S/C23H23FN8O3/c1-12-16(10-33)23(35)27-11-31(12)17-5-13-6-18(26-8-15(13)22(25)21(17)24)28-19-7-14-3-4-30(2)20(34)9-32(14)29-19/h5-8,11,33H,3-4,9-10,25H2,1-2H3,(H,26,28,29)
InChIKeyWYTMOCSTSAVOBJ-UHFFFAOYSA-N
MW478.49 g/mol
LogP1.26
Rot. Bonds4

About 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (PubChem CID 135343215) has the molecular formula C23H23FN8O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
PubChem CID135343215
Molecular FormulaC23H23FN8O3
Molecular Weight478.49 g/mol
Exact Mass478.19
IUPAC Name2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one
SMILESCc1c(CO)c(=O)ncn1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F
InChIInChI=1S/C23H23FN8O3/c1-12-16(10-33)23(35)27-11-31(12)17-5-13-6-18(26-8-15(13)22(25)21(17)24)28-19-7-14-3-4-30(2)20(34)9-32(14)29-19/h5-8,11,33H,3-4,9-10,25H2,1-2H3,(H,26,28,29)
InChIKeyWYTMOCSTSAVOBJ-UHFFFAOYSA-N
XLogP1.26
TPSA144.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one (CID 135343215) is 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one is Cc1c(CO)c(=O)ncn1-c1cc2cc(Nc3cc4n(n3)CC(=O)N(C)CC4)ncc2c(N)c1F.
What is the InChIKey of 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-yl]isoquinolin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one?
The InChIKey is WYTMOCSTSAVOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN8O3/c1-12-16(10-33)23(35)27-11-31(12)17-5-13-6-18(26-8-15(13)22(25)21(17)24)28-19-7-14-3-4-30(2)20(34)9-32(14)29-19/h5-8,11,33H,3-4,9-10,25H2,1-2H3,(H,26,28,29).
What are the key properties of 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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 478.49 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-amino-7-fluoro-6-[5-(hydroxymethyl)-6-methyl-4-oxopyrimidin-1-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 135343215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).