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

C22H25FN6O6 — CID 10152164

IUPAC(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2nnn(C)n2)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C22H25FN6O6/c1-22(21(33-3)34-4)20(30)19(16-11-15(29(31)32)9-10-17(16)35-22)28(12-18-24-26-27(2)25-18)14-7-5-13(23)6-8-14/h5-11,19-21,30H,12H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyOFAIHZJPDZJYAF-VWPQPMDRSA-N
MW488.48 g/mol
LogP2.14
Rot. Bonds8

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

(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (PubChem CID 10152164) has the molecular formula C22H25FN6O6 and a molecular weight of 488.48 g/mol. Its IUPAC name is (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
PubChem CID10152164
Molecular FormulaC22H25FN6O6
Molecular Weight488.48 g/mol
Exact Mass488.18
IUPAC Name(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol
SMILESCOC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2nnn(C)n2)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C22H25FN6O6/c1-22(21(33-3)34-4)20(30)19(16-11-15(29(31)32)9-10-17(16)35-22)28(12-18-24-26-27(2)25-18)14-7-5-13(23)6-8-14/h5-11,19-21,30H,12H2,1-4H3/t19-,20+,22-/m0/s1
InChIKeyOFAIHZJPDZJYAF-VWPQPMDRSA-N
XLogP2.14
TPSA137.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-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)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The IUPAC name of (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol (CID 10152164) is (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The canonical SMILES for (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2nnn(C)n2)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
The InChIKey is OFAIHZJPDZJYAF-VWPQPMDRSA-N. The full InChI is InChI=1S/C22H25FN6O6/c1-22(21(33-3)34-4)20(30)19(16-11-15(29(31)32)9-10-17(16)35-22)28(12-18-24-26-27(2)25-18)14-7-5-13(23)6-8-14/h5-11,19-21,30H,12H2,1-4H3/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol?
(2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol has a molecular weight of 488.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2-(dimethoxymethyl)-4-[4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]anilino]-2-methyl-6-nitro-3,4-dihydrochromen-3-ol is sourced from PubChem (CID 10152164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).