[2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium

C23H25FN5O3+ — CID 146959622

IUPAC[2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium
SMILESCN(N)C(=C[NH2+]c1ccc(C(=O)N2CCOCC2)c(F)c1)c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C23H24FN5O3/c1-28(25)21(18-12-15-4-2-3-5-20(15)27-22(18)30)14-26-16-6-7-17(19(24)13-16)23(31)29-8-10-32-11-9-29/h2-7,12-14,26H,8-11,25H2,1H3,(H,27,30)/p+1
InChIKeyAKIDWBGDWFBADZ-UHFFFAOYSA-O
MW438.48 g/mol
LogP1.14
Rot. Bonds5

About [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium

[2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium (PubChem CID 146959622) has the molecular formula C23H25FN5O3+ and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium.

Molecular Properties

Compound Name[2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium
PubChem CID146959622
Molecular FormulaC23H25FN5O3+
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name[2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium
SMILESCN(N)C(=C[NH2+]c1ccc(C(=O)N2CCOCC2)c(F)c1)c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C23H24FN5O3/c1-28(25)21(18-12-15-4-2-3-5-20(15)27-22(18)30)14-26-16-6-7-17(19(24)13-16)23(31)29-8-10-32-11-9-29/h2-7,12-14,26H,8-11,25H2,1H3,(H,27,30)/p+1
InChIKeyAKIDWBGDWFBADZ-UHFFFAOYSA-O
XLogP1.14
TPSA108.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-1-amino-2-[3-fluoro-4-(morpholine-4-carbonyl)anilino]ethenyl]-1H-quinolin-2-one
CID 130244615
1H-indol-2-yl(morpholin-4-yl)methanone
CID 825286
3-(4-methylpiperidine-1-carbonyl)-1H-quinolin-2-one
CID 16589973
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-1H-quinolin-2-one;hydrochloride
CID 119518541
3-fluoro-4-(morpholine-4-carbonyl)benzamide
CID 68509173
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 16613531
3-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]-1H-quinolin-2-one
CID 55586709
3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110407799
N,N-dimethyl-2-oxo-1H-quinoline-3-carboxamide
CID 14117619
3-[(2S)-2-(4-methylpentyl)morpholine-4-carbonyl]-1H-quinolin-2-one
CID 95554707
3-[3-(3-fluoro-4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 71898468
7-fluoro-3-(2-methylmorpholine-4-carbonyl)-1H-quinolin-2-one
CID 110631278

Frequently Asked Questions

What is the IUPAC name of [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium?
The IUPAC name of [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium (CID 146959622) is [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium.
What is the SMILES notation for [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium?
The canonical SMILES for [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium is CN(N)C(=C[NH2+]c1ccc(C(=O)N2CCOCC2)c(F)c1)c1cc2ccccc2[nH]c1=O.
What is the InChIKey of [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium?
The InChIKey is AKIDWBGDWFBADZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24FN5O3/c1-28(25)21(18-12-15-4-2-3-5-20(15)27-22(18)30)14-26-16-6-7-17(19(24)13-16)23(31)29-8-10-32-11-9-29/h2-7,12-14,26H,8-11,25H2,1H3,(H,27,30)/p+1.
What are the key properties of [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium?
[2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium has a molecular weight of 438.48 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[amino(methyl)amino]-2-(2-oxo-1H-quinolin-3-yl)ethenyl]-[3-fluoro-4-(morpholine-4-carbonyl)phenyl]azanium is sourced from PubChem (CID 146959622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).