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

C24H24FN5O3 — CID 155545881

IUPAC4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
SMILESO=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C24H24FN5O3/c25-17-6-5-16-7-8-26-23(20(16)13-17)30-11-9-29(10-12-30)15-18(31)14-27-22-19-3-1-2-4-21(19)33-24(32)28-22/h1-8,13,18,31H,9-12,14-15H2,(H,27,28,32)/t18-/m1/s1
InChIKeyILSQZDCVJPCWKM-GOSISDBHSA-N
MW449.49 g/mol
LogP2.47
Rot. Bonds6

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

4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one (PubChem CID 155545881) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
PubChem CID155545881
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one
SMILESO=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1
InChIInChI=1S/C24H24FN5O3/c25-17-6-5-16-7-8-26-23(20(16)13-17)30-11-9-29(10-12-30)15-18(31)14-27-22-19-3-1-2-4-21(19)33-24(32)28-22/h1-8,13,18,31H,9-12,14-15H2,(H,27,28,32)/t18-/m1/s1
InChIKeyILSQZDCVJPCWKM-GOSISDBHSA-N
XLogP2.47
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
The IUPAC name of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one (CID 155545881) is 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one.
What is the SMILES notation for 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
The canonical SMILES for 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one is O=c1nc(NC[C@@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1.
What is the InChIKey of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
The InChIKey is ILSQZDCVJPCWKM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-17-6-5-16-7-8-26-23(20(16)13-17)30-11-9-29(10-12-30)15-18(31)14-27-22-19-3-1-2-4-21(19)33-24(32)28-22/h1-8,13,18,31H,9-12,14-15H2,(H,27,28,32)/t18-/m1/s1.
What are the key properties of 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one?
4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one has a molecular weight of 449.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-1,3-benzoxazin-2-one is sourced from PubChem (CID 155545881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).