9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one

C21H19FN4O2 — CID 142469564

IUPAC9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one
SMILESCOCn1cc2c(n1)C(=O)N(C)C1(CC1)c1ccc(-c3ccc(F)nc3)cc1-2
InChIInChI=1S/C21H19FN4O2/c1-25-20(27)19-16(11-26(24-19)12-28-2)15-9-13(14-4-6-18(22)23-10-14)3-5-17(15)21(25)7-8-21/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyZUMVAQQTFYFCPI-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.43
Rot. Bonds3

About 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one

9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one (PubChem CID 142469564) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one.

Molecular Properties

Compound Name9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one
PubChem CID142469564
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one
SMILESCOCn1cc2c(n1)C(=O)N(C)C1(CC1)c1ccc(-c3ccc(F)nc3)cc1-2
InChIInChI=1S/C21H19FN4O2/c1-25-20(27)19-16(11-26(24-19)12-28-2)15-9-13(14-4-6-18(22)23-10-14)3-5-17(15)21(25)7-8-21/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyZUMVAQQTFYFCPI-UHFFFAOYSA-N
XLogP3.43
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one?
The IUPAC name of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one (CID 142469564) is 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one.
What is the SMILES notation for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one?
The canonical SMILES for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one is COCn1cc2c(n1)C(=O)N(C)C1(CC1)c1ccc(-c3ccc(F)nc3)cc1-2.
What is the InChIKey of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one?
The InChIKey is ZUMVAQQTFYFCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-25-20(27)19-16(11-26(24-19)12-28-2)15-9-13(14-4-6-18(22)23-10-14)3-5-17(15)21(25)7-8-21/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one?
9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one has a molecular weight of 378.41 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(6-fluoro-3-pyridinyl)-2'-(methoxymethyl)-5'-methylspiro[cyclopropane-1,6'-pyrazolo[3,4-d][2]benzazepine]-4'-one is sourced from PubChem (CID 142469564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).