6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one

C24H23F2N5O3 — CID 121415490

IUPAC6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
SMILESO=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C24H23F2N5O3/c25-16-2-1-15-5-6-27-23(19(15)11-16)31-9-7-30(8-10-31)14-18(32)13-28-22-20-12-17(26)3-4-21(20)34-24(33)29-22/h1-6,11-12,18,32H,7-10,13-14H2,(H,28,29,33)
InChIKeyNCLUNRIHYLBNFH-UHFFFAOYSA-N
MW467.48 g/mol
LogP2.61
Rot. Bonds6

About 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one

6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one (PubChem CID 121415490) has the molecular formula C24H23F2N5O3 and a molecular weight of 467.48 g/mol. Its IUPAC name is 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
PubChem CID121415490
Molecular FormulaC24H23F2N5O3
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC Name6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
SMILESO=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C24H23F2N5O3/c25-16-2-1-15-5-6-27-23(19(15)11-16)31-9-7-30(8-10-31)14-18(32)13-28-22-20-12-17(26)3-4-21(20)34-24(33)29-22/h1-6,11-12,18,32H,7-10,13-14H2,(H,28,29,33)
InChIKeyNCLUNRIHYLBNFH-UHFFFAOYSA-N
XLogP2.61
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one 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 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
The IUPAC name of 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one (CID 121415490) is 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one.
What is the SMILES notation for 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
The canonical SMILES for 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one is O=c1nc(NCC(O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2cc(F)ccc2o1.
What is the InChIKey of 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
The InChIKey is NCLUNRIHYLBNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O3/c25-16-2-1-15-5-6-27-23(19(15)11-16)31-9-7-30(8-10-31)14-18(32)13-28-22-20-12-17(26)3-4-21(20)34-24(33)29-22/h1-6,11-12,18,32H,7-10,13-14H2,(H,28,29,33).
What are the key properties of 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one has a molecular weight of 467.48 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[[3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one is sourced from PubChem (CID 121415490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).