methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

C27H21FN4O3 — CID 126545077

IUPACmethyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)nc1)c1ccccc12
InChIInChI=1S/C27H21FN4O3/c1-35-26(34)31-15-27(16-31)20-8-4-5-9-22(20)32(25(27)33)14-21-24(18-10-11-23(28)30-13-18)19-7-3-2-6-17(19)12-29-21/h2-13H,14-16H2,1H3
InChIKeyQMIDINKXJOBTSU-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.30
Rot. Bonds3

About methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate

methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (PubChem CID 126545077) has the molecular formula C27H21FN4O3 and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
PubChem CID126545077
Molecular FormulaC27H21FN4O3
Molecular Weight468.49 g/mol
Exact Mass468.16
IUPAC Namemethyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate
SMILESCOC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)nc1)c1ccccc12
InChIInChI=1S/C27H21FN4O3/c1-35-26(34)31-15-27(16-31)20-8-4-5-9-22(20)32(25(27)33)14-21-24(18-10-11-23(28)30-13-18)19-7-3-2-6-17(19)12-29-21/h2-13H,14-16H2,1H3
InChIKeyQMIDINKXJOBTSU-UHFFFAOYSA-N
XLogP4.30
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.30
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 methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The IUPAC name of methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate (CID 126545077) is methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate.
What is the SMILES notation for methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The canonical SMILES for methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is COC(=O)N1CC2(C1)C(=O)N(Cc1ncc3ccccc3c1-c1ccc(F)nc1)c1ccccc12.
What is the InChIKey of methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
The InChIKey is QMIDINKXJOBTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O3/c1-35-26(34)31-15-27(16-31)20-8-4-5-9-22(20)32(25(27)33)14-21-24(18-10-11-23(28)30-13-18)19-7-3-2-6-17(19)12-29-21/h2-13H,14-16H2,1H3.
What are the key properties of methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate?
methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[[4-(6-fluoro-3-pyridinyl)isoquinolin-3-yl]methyl]-2'-oxospiro[azetidine-3,3'-indole]-1-carboxylate is sourced from PubChem (CID 126545077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).