methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C18H17FN4O3 — CID 166304941

IUPACmethyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(F)cccc2CN1Cc1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C18H17FN4O3/c1-26-18(25)15-8-13-11(3-2-4-14(13)19)9-22(15)10-12-7-17(24)23-16(21-12)5-6-20-23/h2-7,15,20H,8-10H2,1H3
InChIKeyBOSFQEUZWLOYIJ-UHFFFAOYSA-N
MW356.36 g/mol
LogP1.26
Rot. Bonds3

About methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 166304941) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID166304941
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Namemethyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2c(F)cccc2CN1Cc1cc(=O)n2[nH]ccc2n1
InChIInChI=1S/C18H17FN4O3/c1-26-18(25)15-8-13-11(3-2-4-14(13)19)9-22(15)10-12-7-17(24)23-16(21-12)5-6-20-23/h2-7,15,20H,8-10H2,1H3
InChIKeyBOSFQEUZWLOYIJ-UHFFFAOYSA-N
XLogP1.26
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 166304941) is methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2c(F)cccc2CN1Cc1cc(=O)n2[nH]ccc2n1.
What is the InChIKey of methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is BOSFQEUZWLOYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c1-26-18(25)15-8-13-11(3-2-4-14(13)19)9-22(15)10-12-7-17(24)23-16(21-12)5-6-20-23/h2-7,15,20H,8-10H2,1H3.
What are the key properties of methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 356.36 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-2-[(7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166304941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).