(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine

C19H19FN4O3 — CID 31482224

IUPAC(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine
SMILESC[C@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)CCO1
InChIInChI=1S/C19H19FN4O3/c1-13-11-22(8-9-27-13)12-19-21-17-10-16(24(25)26)6-7-18(17)23(19)15-4-2-14(20)3-5-15/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1
InChIKeyHMNNMZNOHJGGKD-ZDUSSCGKSA-N
MW370.38 g/mol
LogP3.29
Rot. Bonds4

About (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine

(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine (PubChem CID 31482224) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine.

Molecular Properties

Compound Name(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine
PubChem CID31482224
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine
SMILESC[C@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)CCO1
InChIInChI=1S/C19H19FN4O3/c1-13-11-22(8-9-27-13)12-19-21-17-10-16(24(25)26)6-7-18(17)23(19)15-4-2-14(20)3-5-15/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1
InChIKeyHMNNMZNOHJGGKD-ZDUSSCGKSA-N
XLogP3.29
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine?
The IUPAC name of (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine (CID 31482224) is (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine.
What is the SMILES notation for (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine?
The canonical SMILES for (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine is C[C@H]1CN(Cc2nc3cc([N+](=O)[O-])ccc3n2-c2ccc(F)cc2)CCO1.
What is the InChIKey of (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine?
The InChIKey is HMNNMZNOHJGGKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-13-11-22(8-9-27-13)12-19-21-17-10-16(24(25)26)6-7-18(17)23(19)15-4-2-14(20)3-5-15/h2-7,10,13H,8-9,11-12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine?
(2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine has a molecular weight of 370.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[1-(4-fluorophenyl)-5-nitrobenzimidazol-2-yl]methyl]-2-methylmorpholine is sourced from PubChem (CID 31482224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).