(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone

C20H22ClFN4O2 — CID 174076175

IUPAC(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone
SMILESC#C/C(F)=C(\N=CC)N1CCN(C(=O)N2CCC(O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H22ClFN4O2/c1-3-16(22)19(23-4-2)24-9-11-25(12-10-24)20(28)26-8-7-18(27)15-13-14(21)5-6-17(15)26/h1,4-6,13,18,27H,7-12H2,2H3/b19-16-,23-4?
InChIKeyBRIDABZSKYEEOL-NDYUYGHWSA-N
MW404.87 g/mol
LogP3.18
Rot. Bonds2

About (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone

(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone (PubChem CID 174076175) has the molecular formula C20H22ClFN4O2 and a molecular weight of 404.87 g/mol. Its IUPAC name is (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone
PubChem CID174076175
Molecular FormulaC20H22ClFN4O2
Molecular Weight404.87 g/mol
Exact Mass404.14
IUPAC Name(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone
SMILESC#C/C(F)=C(\N=CC)N1CCN(C(=O)N2CCC(O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H22ClFN4O2/c1-3-16(22)19(23-4-2)24-9-11-25(12-10-24)20(28)26-8-7-18(27)15-13-14(21)5-6-17(15)26/h1,4-6,13,18,27H,7-12H2,2H3/b19-16-,23-4?
InChIKeyBRIDABZSKYEEOL-NDYUYGHWSA-N
XLogP3.18
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 138699399
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-cyclopentylmethanone
CID 110636327
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-cyclohexylmethanone
CID 110636324
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110636381
1-(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-2-ethylbutan-1-one
CID 110636328
(2-bromophenyl)-(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110636338
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110636341
4-(6-chloro-4-hydroxy-3,4-dihydro-2H-quinoline-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110636364
(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(4-methylpiperidin-1-yl)methanone
CID 79159594
2-(1-acetyl-6-chloro-3,4-dihydro-2H-quinolin-4-yl)acetic acid
CID 82625253
1-(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110636401
1-(6-chloro-4-nitroso-3,4-dihydro-2H-quinolin-1-yl)octan-1-one
CID 54005015

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone (CID 174076175) is (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone is C#C/C(F)=C(\N=CC)N1CCN(C(=O)N2CCC(O)c3cc(Cl)ccc32)CC1.
What is the InChIKey of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
The InChIKey is BRIDABZSKYEEOL-NDYUYGHWSA-N. The full InChI is InChI=1S/C20H22ClFN4O2/c1-3-16(22)19(23-4-2)24-9-11-25(12-10-24)20(28)26-8-7-18(27)15-13-14(21)5-6-17(15)26/h1,4-6,13,18,27H,7-12H2,2H3/b19-16-,23-4?.
What are the key properties of (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone?
(6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone has a molecular weight of 404.87 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-[4-[(E)-1-(ethylideneamino)-2-fluorobut-1-en-3-ynyl]piperazin-1-yl]methanone is sourced from PubChem (CID 174076175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).