2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine

C24H26FN4O2+ — CID 170958863

IUPAC2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine
SMILESC[C@@H]1C/[N+](=C2\COc3cc(F)ccc3[C@@H]2Nc2cccc3nn(C4CC4)cc23)CCO1
InChIInChI=1S/C24H26FN4O2/c1-15-12-28(9-10-30-15)22-14-31-23-11-16(25)5-8-18(23)24(22)26-20-3-2-4-21-19(20)13-29(27-21)17-6-7-17/h2-5,8,11,13,15,17,24,26H,6-7,9-10,12,14H2,1H3/q+1/b28-22+/t15-,24+/m1/s1
InChIKeyKDZYYQQDDPXGMX-QTLNHKHISA-N
MW421.50 g/mol
LogP3.93
Rot. Bonds3

About 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine

2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine (PubChem CID 170958863) has the molecular formula C24H26FN4O2+ and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine
PubChem CID170958863
Molecular FormulaC24H26FN4O2+
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine
SMILESC[C@@H]1C/[N+](=C2\COc3cc(F)ccc3[C@@H]2Nc2cccc3nn(C4CC4)cc23)CCO1
InChIInChI=1S/C24H26FN4O2/c1-15-12-28(9-10-30-15)22-14-31-23-11-16(25)5-8-18(23)24(22)26-20-3-2-4-21-19(20)13-29(27-21)17-6-7-17/h2-5,8,11,13,15,17,24,26H,6-7,9-10,12,14H2,1H3/q+1/b28-22+/t15-,24+/m1/s1
InChIKeyKDZYYQQDDPXGMX-QTLNHKHISA-N
XLogP3.93
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)-1H-indol-4-amine
CID 170958623
(3S)-1-[(4S)-4-[[2-(trifluoromethyl)indazol-4-yl]amino]-4H-chromen-3-ylidene]pyrrolidin-1-ium-3-carbonitrile
CID 170958790
1-[7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]-N-[6-fluoro-2-(trifluoromethyl)benzotriazol-4-yl]methanimine
CID 170958587
N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-6-methoxy-2-(trifluoromethyl)indazol-4-amine
CID 170958426
N-[(3R,4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-yl]-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)-1H-benzimidazol-4-amine
CID 170958644
1'-cyclopropyl-7-fluoro-N,2'-dimethylspiro[3,4-dihydrochromene-2,4'-pyrrolidine]-4-amine
CID 114713633
tert-butyl N-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 144863293
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
1-(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 75446547
6-fluoro-N-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 79982701
(4S)-7-fluoro-4-[methyl(sulfamoyl)amino]-3,4-dihydro-2H-chromene
CID 165409943
2-cyclopropyl-N-(7-fluoro-3-morpholin-4-yl-3,4-dihydro-2H-chromen-4-yl)-1H-benzimidazol-4-amine;ethane
CID 170958856

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine?
The IUPAC name of 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine (CID 170958863) is 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine is C[C@@H]1C/[N+](=C2\COc3cc(F)ccc3[C@@H]2Nc2cccc3nn(C4CC4)cc23)CCO1.
What is the InChIKey of 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine?
The InChIKey is KDZYYQQDDPXGMX-QTLNHKHISA-N. The full InChI is InChI=1S/C24H26FN4O2/c1-15-12-28(9-10-30-15)22-14-31-23-11-16(25)5-8-18(23)24(22)26-20-3-2-4-21-19(20)13-29(27-21)17-6-7-17/h2-5,8,11,13,15,17,24,26H,6-7,9-10,12,14H2,1H3/q+1/b28-22+/t15-,24+/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine?
2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine has a molecular weight of 421.50 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(4S)-7-fluoro-3-[(2R)-2-methylmorpholin-4-ium-4-ylidene]-4H-chromen-4-yl]indazol-4-amine is sourced from PubChem (CID 170958863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).