1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine

C23H30FN3O3S — CID 118024628

IUPAC1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine
SMILESCNC1COc2cc(F)c(N3CC(CCCNS(=O)O)C3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H30FN3O3S/c1-25-21-15-30-23-12-20(24)22(27-13-17(14-27)8-5-9-26-31(28)29)11-19(23)18(21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,17-18,21,25-26H,5,8-10,13-15H2,1H3,(H,28,29)
InChIKeyAZJWNMPUVXCUKL-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.08
Rot. Bonds9

About 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine

1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine (PubChem CID 118024628) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine.

Molecular Properties

Compound Name1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine
PubChem CID118024628
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine
SMILESCNC1COc2cc(F)c(N3CC(CCCNS(=O)O)C3)cc2C1Cc1ccccc1
InChIInChI=1S/C23H30FN3O3S/c1-25-21-15-30-23-12-20(24)22(27-13-17(14-27)8-5-9-26-31(28)29)11-19(23)18(21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,17-18,21,25-26H,5,8-10,13-15H2,1H3,(H,28,29)
InChIKeyAZJWNMPUVXCUKL-UHFFFAOYSA-N
XLogP3.08
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(3S,4R)-4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-methylpyrazole-4-sulfonamide
CID 118023844
1-(3-amino-4-benzyl-3,4-dihydro-2H-chromen-6-yl)-3-[3-(sulfinatoamino)propyl]azetidine
CID 118024993
N-[[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]ethanesulfonamide
CID 71245327
N-[1-[(3R,4R)-4-benzyl-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-1-cyclopropylmethanesulfonamide
CID 118023151
N-[1-[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]-5-fluoropyridine-3-sulfonamide
CID 118023179
ethyl 2-[6-(3-aminoazetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-3-yl]acetate
CID 149079669
N-[1-[(3S,4S)-4-benzyl-3-(cyclobutylamino)-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]propane-1-sulfonamide
CID 118023744
N-[[(3S,4S)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245420
N-[[(3R,4R)-4-benzyl-3-(2-cyclopropylethylamino)-3,4-dihydro-2H-chromen-6-yl]methyl]-1-methylimidazole-4-sulfonamide;2,2,2-trifluoroacetic acid
CID 71245418
1-benzyl-5-fluoro-2-(methylamino)-6-[2-[1-(sulfinoamino)cyclobutyl]ethoxy]-2,3-dihydro-1H-indene
CID 90401899
1-[4-benzyl-3-(2-cyclopropylethyl)-3,4-dihydro-2H-chromen-6-yl]-3-(propylsulfonylmethyl)azetidine
CID 147213439
1-benzyl-N-methyl-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 23203044

Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine?
The IUPAC name of 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine (CID 118024628) is 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine.
What is the SMILES notation for 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine?
The canonical SMILES for 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine is CNC1COc2cc(F)c(N3CC(CCCNS(=O)O)C3)cc2C1Cc1ccccc1.
What is the InChIKey of 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine?
The InChIKey is AZJWNMPUVXCUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-25-21-15-30-23-12-20(24)22(27-13-17(14-27)8-5-9-26-31(28)29)11-19(23)18(21)10-16-6-3-2-4-7-16/h2-4,6-7,11-12,17-18,21,25-26H,5,8-10,13-15H2,1H3,(H,28,29).
What are the key properties of 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine?
1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine has a molecular weight of 447.58 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-7-fluoro-3-(methylamino)-3,4-dihydro-2H-chromen-6-yl]-3-[3-(sulfinoamino)propyl]azetidine is sourced from PubChem (CID 118024628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).