1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H26FN5O2 — CID 167037790

IUPAC1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3F)C2)C1
InChIInChI=1S/C27H26FN5O2/c1-4-22(34)33-14-27(15-33)9-10-32(13-27)26-25(28)24(18-7-6-17(35-3)11-21(18)30-26)23-16(2)5-8-20-19(23)12-29-31-20/h4-8,11-12H,1,9-10,13-15H2,2-3H3,(H,29,31)
InChIKeyUDDFLHGHFZGMFP-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.46
Rot. Bonds4

About 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167037790) has the molecular formula C27H26FN5O2 and a molecular weight of 471.54 g/mol. Its IUPAC name is 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167037790
Molecular FormulaC27H26FN5O2
Molecular Weight471.54 g/mol
Exact Mass471.21
IUPAC Name1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3F)C2)C1
InChIInChI=1S/C27H26FN5O2/c1-4-22(34)33-14-27(15-33)9-10-32(13-27)26-25(28)24(18-7-6-17(35-3)11-21(18)30-26)23-16(2)5-8-20-19(23)12-29-31-20/h4-8,11-12H,1,9-10,13-15H2,2-3H3,(H,29,31)
InChIKeyUDDFLHGHFZGMFP-UHFFFAOYSA-N
XLogP4.46
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167037790) is 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4cc(OC)ccc4c(-c4c(C)ccc5[nH]ncc45)c3F)C2)C1.
What is the InChIKey of 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is UDDFLHGHFZGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O2/c1-4-22(34)33-14-27(15-33)9-10-32(13-27)26-25(28)24(18-7-6-17(35-3)11-21(18)30-26)23-16(2)5-8-20-19(23)12-29-31-20/h4-8,11-12H,1,9-10,13-15H2,2-3H3,(H,29,31).
What are the key properties of 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 471.54 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[3-fluoro-7-methoxy-4-(5-methyl-1H-indazol-4-yl)quinolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167037790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).