3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide

C21H18FN5O3 — CID 135677237

IUPAC3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)/N=N/c2c(O)[nH]c3cc(F)ccc23)c2ccccc2c1=O
InChIInChI=1S/C21H18FN5O3/c1-2-3-10-27-21(30)14-7-5-4-6-13(14)18(26-27)20(29)25-24-17-15-9-8-12(22)11-16(15)23-19(17)28/h4-9,11,23,28H,2-3,10H2,1H3/b25-24+
InChIKeyRLNYQDNLONWTKQ-OCOZRVBESA-N
MW407.41 g/mol
LogP4.45
Rot. Bonds5

About 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide

3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide (PubChem CID 135677237) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide
PubChem CID135677237
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)/N=N/c2c(O)[nH]c3cc(F)ccc23)c2ccccc2c1=O
InChIInChI=1S/C21H18FN5O3/c1-2-3-10-27-21(30)14-7-5-4-6-13(14)18(26-27)20(29)25-24-17-15-9-8-12(22)11-16(15)23-19(17)28/h4-9,11,23,28H,2-3,10H2,1H3/b25-24+
InChIKeyRLNYQDNLONWTKQ-OCOZRVBESA-N
XLogP4.45
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135836764
ethyl N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]carbamate
CID 135836804
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
3-ethyl-N-(1-ethyl-2-hydroxyindol-3-yl)imino-4-oxophthalazine-1-carboxamide
CID 135749649
3-butyl-N'-(1H-indazole-3-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 40672341
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
4-amino-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 135735285
N-[(3-fluorophenyl)methyl]-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 78781512
N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3,4,5-trimethoxybenzamide
CID 135836838
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
3-butyl-N'-(4-ethylbenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 7995124
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide (CID 135677237) is 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide is CCCCn1nc(C(=O)/N=N/c2c(O)[nH]c3cc(F)ccc23)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide?
The InChIKey is RLNYQDNLONWTKQ-OCOZRVBESA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-2-3-10-27-21(30)14-7-5-4-6-13(14)18(26-27)20(29)25-24-17-15-9-8-12(22)11-16(15)23-19(17)28/h4-9,11,23,28H,2-3,10H2,1H3/b25-24+.
What are the key properties of 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide?
3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide has a molecular weight of 407.41 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-[(6-fluoro-2-hydroxy-1H-indol-3-yl)imino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135677237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).