3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide

C21H19FN4O3 — CID 135836981

IUPAC3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C2\C[C@H](C)c3c(F)ccc(O)c32)c2ccccc2c1=O
InChIInChI=1S/C21H19FN4O3/c1-3-26-21(29)13-7-5-4-6-12(13)19(25-26)20(28)24-23-15-10-11(2)17-14(22)8-9-16(27)18(15)17/h4-9,11,27H,3,10H2,1-2H3,(H,24,28)/b23-15+/t11-/m0/s1
InChIKeyUBUMMQKZRBUQEO-DJYLNSBBSA-N
MW394.41 g/mol
LogP2.90
Rot. Bonds3

About 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide

3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide (PubChem CID 135836981) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide
PubChem CID135836981
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C2\C[C@H](C)c3c(F)ccc(O)c32)c2ccccc2c1=O
InChIInChI=1S/C21H19FN4O3/c1-3-26-21(29)13-7-5-4-6-12(13)19(25-26)20(28)24-23-15-10-11(2)17-14(22)8-9-16(27)18(15)17/h4-9,11,27H,3,10H2,1-2H3,(H,24,28)/b23-15+/t11-/m0/s1
InChIKeyUBUMMQKZRBUQEO-DJYLNSBBSA-N
XLogP2.90
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dihydroinden-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463081
N-[(Z)-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462821
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
N-[(Z)-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 9465123
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
ethyl 4-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]piperidine-1-carboxylate
CID 9462986
3-ethyl-N-[(Z)-2-methylpentan-3-ylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462939
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
N-(1,3-diphenylpropan-2-ylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 18271120
N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 25444498
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide (CID 135836981) is 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C2\C[C@H](C)c3c(F)ccc(O)c32)c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide?
The InChIKey is UBUMMQKZRBUQEO-DJYLNSBBSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-3-26-21(29)13-7-5-4-6-12(13)19(25-26)20(28)24-23-15-10-11(2)17-14(22)8-9-16(27)18(15)17/h4-9,11,27H,3,10H2,1-2H3,(H,24,28)/b23-15+/t11-/m0/s1.
What are the key properties of 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide?
3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(E)-[(3S)-4-fluoro-7-hydroxy-3-methyl-2,3-dihydroinden-1-ylidene]amino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135836981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).