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

C24H22F3N5O3 — CID 121415509

IUPAC4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one
SMILESO=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C24H22F3N5O3/c25-15-2-1-14-9-21(27)29-23(18(14)10-15)32-7-5-31(6-8-32)13-17(33)12-28-22-19-11-16(26)3-4-20(19)35-24(34)30-22/h1-4,9-11,17,33H,5-8,12-13H2,(H,28,30,34)
InChIKeyVVEJKTJFDNJXPE-UHFFFAOYSA-N
MW485.47 g/mol
LogP2.75
Rot. Bonds6

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

4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one (PubChem CID 121415509) has the molecular formula C24H22F3N5O3 and a molecular weight of 485.47 g/mol. Its IUPAC name is 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one
PubChem CID121415509
Molecular FormulaC24H22F3N5O3
Molecular Weight485.47 g/mol
Exact Mass485.17
IUPAC Name4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one
SMILESO=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIInChI=1S/C24H22F3N5O3/c25-15-2-1-14-9-21(27)29-23(18(14)10-15)32-7-5-31(6-8-32)13-17(33)12-28-22-19-11-16(26)3-4-20(19)35-24(34)30-22/h1-4,9-11,17,33H,5-8,12-13H2,(H,28,30,34)
InChIKeyVVEJKTJFDNJXPE-UHFFFAOYSA-N
XLogP2.75
TPSA94.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one?
The IUPAC name of 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one (CID 121415509) is 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one.
What is the SMILES notation for 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one?
The canonical SMILES for 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one is O=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1.
What is the InChIKey of 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one?
The InChIKey is VVEJKTJFDNJXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3/c25-15-2-1-14-9-21(27)29-23(18(14)10-15)32-7-5-31(6-8-32)13-17(33)12-28-22-19-11-16(26)3-4-20(19)35-24(34)30-22/h1-4,9-11,17,33H,5-8,12-13H2,(H,28,30,34).
What are the key properties of 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one?
4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one has a molecular weight of 485.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(3,7-difluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-6-fluoro-1,3-benzoxazin-2-one is sourced from PubChem (CID 121415509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).