3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol

C22H23N3O6 — CID 44627012

IUPAC3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCCO)cc3)cc1)C2
InChIInChI=1S/C22H23N3O6/c26-10-1-11-29-19-8-6-18(7-9-19)17-4-2-16(3-5-17)14-30-20-12-24-13-21(25(27)28)23-22(24)31-15-20/h2-9,13,20,26H,1,10-12,14-15H2/t20-/m0/s1
InChIKeyCDGSOJNDGPYECV-FQEVSTJZSA-N
MW425.44 g/mol
LogP3.20
Rot. Bonds9

About 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol

3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol (PubChem CID 44627012) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol
PubChem CID44627012
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol
SMILESO=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCCO)cc3)cc1)C2
InChIInChI=1S/C22H23N3O6/c26-10-1-11-29-19-8-6-18(7-9-19)17-4-2-16(3-5-17)14-30-20-12-24-13-21(25(27)28)23-22(24)31-15-20/h2-9,13,20,26H,1,10-12,14-15H2/t20-/m0/s1
InChIKeyCDGSOJNDGPYECV-FQEVSTJZSA-N
XLogP3.20
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol (CID 44627012) is 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol is O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCCO)cc3)cc1)C2.
What is the InChIKey of 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol?
The InChIKey is CDGSOJNDGPYECV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O6/c26-10-1-11-29-19-8-6-18(7-9-19)17-4-2-16(3-5-17)14-30-20-12-24-13-21(25(27)28)23-22(24)31-15-20/h2-9,13,20,26H,1,10-12,14-15H2/t20-/m0/s1.
What are the key properties of 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol?
3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol has a molecular weight of 425.44 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]phenyl]phenoxy]propan-1-ol is sourced from PubChem (CID 44627012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).