4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one

C19H16FN5OS — CID 30898273

IUPAC4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNCc2cnc(Nc3cccc(F)c3)s2)c2ccccc12
InChIInChI=1S/C19H16FN5OS/c20-12-4-3-5-13(8-12)23-19-22-10-14(27-19)9-21-11-17-15-6-1-2-7-16(15)18(26)25-24-17/h1-8,10,21H,9,11H2,(H,22,23)(H,25,26)
InChIKeyHNOHIALETZLMJX-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.55
Rot. Bonds6

About 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one

4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one (PubChem CID 30898273) has the molecular formula C19H16FN5OS and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one
PubChem CID30898273
Molecular FormulaC19H16FN5OS
Molecular Weight381.44 g/mol
Exact Mass381.11
IUPAC Name4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNCc2cnc(Nc3cccc(F)c3)s2)c2ccccc12
InChIInChI=1S/C19H16FN5OS/c20-12-4-3-5-13(8-12)23-19-22-10-14(27-19)9-21-11-17-15-6-1-2-7-16(15)18(26)25-24-17/h1-8,10,21H,9,11H2,(H,22,23)(H,25,26)
InChIKeyHNOHIALETZLMJX-UHFFFAOYSA-N
XLogP3.55
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one (CID 30898273) is 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(CNCc2cnc(Nc3cccc(F)c3)s2)c2ccccc12.
What is the InChIKey of 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one?
The InChIKey is HNOHIALETZLMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5OS/c20-12-4-3-5-13(8-12)23-19-22-10-14(27-19)9-21-11-17-15-6-1-2-7-16(15)18(26)25-24-17/h1-8,10,21H,9,11H2,(H,22,23)(H,25,26).
What are the key properties of 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one?
4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one has a molecular weight of 381.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-fluoroanilino)-1,3-thiazol-5-yl]methylamino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 30898273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).