(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol

C22H27FN6O4 — CID 10217109

IUPAC(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C22H27FN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyVUQBOZYNVGGQOC-VWPQPMDRSA-N
MW458.49 g/mol
LogP1.81
Rot. Bonds7

About (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol

(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol (PubChem CID 10217109) has the molecular formula C22H27FN6O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol
PubChem CID10217109
Molecular FormulaC22H27FN6O4
Molecular Weight458.49 g/mol
Exact Mass458.21
IUPAC Name(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C22H27FN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyVUQBOZYNVGGQOC-VWPQPMDRSA-N
XLogP1.81
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol (CID 10217109) is (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol is COC(OC)[C@@]1(C)Oc2ccc(N)cc2[C@H](N(Cc2nnn(C)n2)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol?
The InChIKey is VUQBOZYNVGGQOC-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H27FN6O4/c1-22(21(31-3)32-4)20(30)19(16-11-14(24)7-10-17(16)33-22)29(12-18-25-27-28(2)26-18)15-8-5-13(23)6-9-15/h5-11,19-21,30H,12,24H2,1-4H3/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol?
(2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol has a molecular weight of 458.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-6-amino-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10217109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).