(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide

C28H31FN4O3 — CID 177350230

IUPAC(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide
SMILESCCOc1cc(C(=O)N(C)[C@H](CC[N+](C)(C)[O-])c2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C28H31FN4O3/c1-5-36-26-17-20(12-13-23(26)19-8-6-10-22(29)16-19)28(34)32(2)25(14-15-33(3,4)35)24-11-7-9-21-18-30-31-27(21)24/h6-13,16-18,25H,5,14-15H2,1-4H3,(H,30,31)/t25-/m1/s1
InChIKeyDMIVOSLIWHKCGR-RUZDIDTESA-N
MW490.58 g/mol
LogP5.55
Rot. Bonds9

About (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide

(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide (PubChem CID 177350230) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide.

Molecular Properties

Compound Name(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide
PubChem CID177350230
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC Name(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide
SMILESCCOc1cc(C(=O)N(C)[C@H](CC[N+](C)(C)[O-])c2cccc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C28H31FN4O3/c1-5-36-26-17-20(12-13-23(26)19-8-6-10-22(29)16-19)28(34)32(2)25(14-15-33(3,4)35)24-11-7-9-21-18-30-31-27(21)24/h6-13,16-18,25H,5,14-15H2,1-4H3,(H,30,31)/t25-/m1/s1
InChIKeyDMIVOSLIWHKCGR-RUZDIDTESA-N
XLogP5.55
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-4-(3-fluorophenyl)-N-[(1S)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020764
3-ethoxy-4-(3-fluorophenyl)-N-[(1R)-1-(1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170020763
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1R)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)ethyl]benzamide
CID 165385355
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(R)-(1-methylazetidin-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177287073
3-ethoxy-4-(3-fluorophenyl)-N-[2-hydroxy-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]-N-methylbenzamide
CID 177350202
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(1-methyl-1-oxidoazetidin-1-ium-3-yl)-(1H-pyrazolo[4,3-c]pyridin-7-yl)methyl]benzamide
CID 177350270
[3-[[4-(3-chlorophenyl)-3-ethoxybenzoyl]-methylamino]-3-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-diethyl-hydroxyazanium
CID 177350331
3-ethoxy-4-(3-fluorophenyl)-N-[(6-hydroxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 171106955
4-(3-chlorophenyl)-N-[(1R)-3-(dimethylamino)-1-(1H-pyrazolo[4,3-c]pyridin-7-yl)propyl]-3-ethoxy-N-methylbenzamide
CID 177287071
3-ethoxy-4-(3-fluorophenyl)-N-[1-(4-isocyano-1H-indazol-7-yl)ethyl]-N-methylbenzamide
CID 170521505
3-ethoxy-4-(3-fluorophenyl)-N-(2-hydroxypropyl)-N-[(1R)-1-(4-methyl-1H-pyrazolo[4,5-c]pyridin-7-yl)ethyl]benzamide
CID 177350312
N-butan-2-yl-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 171106905

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide?
The IUPAC name of (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide (CID 177350230) is (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide.
What is the SMILES notation for (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide?
The canonical SMILES for (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide is CCOc1cc(C(=O)N(C)[C@H](CC[N+](C)(C)[O-])c2cccc3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide?
The InChIKey is DMIVOSLIWHKCGR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-5-36-26-17-20(12-13-23(26)19-8-6-10-22(29)16-19)28(34)32(2)25(14-15-33(3,4)35)24-11-7-9-21-18-30-31-27(21)24/h6-13,16-18,25H,5,14-15H2,1-4H3,(H,30,31)/t25-/m1/s1.
What are the key properties of (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide?
(3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide has a molecular weight of 490.58 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]-3-(1H-indazol-7-yl)-N,N-dimethylpropan-1-amine oxide is sourced from PubChem (CID 177350230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).