7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one

C29H21FN4O2 — CID 171098893

IUPAC7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one
SMILESCc1nccc2cc(-c3nc(N4CC5(CC5)c5cccnc5C4=O)c(-c4ccc(F)cc4)o3)ccc12
InChIInChI=1S/C29H21FN4O2/c1-17-22-9-6-20(15-19(22)10-14-31-17)27-33-26(25(36-27)18-4-7-21(30)8-5-18)34-16-29(11-12-29)23-3-2-13-32-24(23)28(34)35/h2-10,13-15H,11-12,16H2,1H3
InChIKeyJWKLJVZKASAGPC-UHFFFAOYSA-N
MW476.51 g/mol
LogP6.09
Rot. Bonds3

About 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one

7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one (PubChem CID 171098893) has the molecular formula C29H21FN4O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one.

Molecular Properties

Compound Name7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one
PubChem CID171098893
Molecular FormulaC29H21FN4O2
Molecular Weight476.51 g/mol
Exact Mass476.16
IUPAC Name7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one
SMILESCc1nccc2cc(-c3nc(N4CC5(CC5)c5cccnc5C4=O)c(-c4ccc(F)cc4)o3)ccc12
InChIInChI=1S/C29H21FN4O2/c1-17-22-9-6-20(15-19(22)10-14-31-17)27-33-26(25(36-27)18-4-7-21(30)8-5-18)34-16-29(11-12-29)23-3-2-13-32-24(23)28(34)35/h2-10,13-15H,11-12,16H2,1H3
InChIKeyJWKLJVZKASAGPC-UHFFFAOYSA-N
XLogP6.09
TPSA72.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one?
The IUPAC name of 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one (CID 171098893) is 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one.
What is the SMILES notation for 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one?
The canonical SMILES for 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one is Cc1nccc2cc(-c3nc(N4CC5(CC5)c5cccnc5C4=O)c(-c4ccc(F)cc4)o3)ccc12.
What is the InChIKey of 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one?
The InChIKey is JWKLJVZKASAGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21FN4O2/c1-17-22-9-6-20(15-19(22)10-14-31-17)27-33-26(25(36-27)18-4-7-21(30)8-5-18)34-16-29(11-12-29)23-3-2-13-32-24(23)28(34)35/h2-10,13-15H,11-12,16H2,1H3.
What are the key properties of 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one?
7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one has a molecular weight of 476.51 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-fluorophenyl)-2-(1-methylisoquinolin-6-yl)-1,3-oxazol-4-yl]spiro[6H-1,7-naphthyridine-5,1'-cyclopropane]-8-one is sourced from PubChem (CID 171098893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).