11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine

C21H18N2O3 — CID 15439842

IUPAC11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
SMILESO=[N+]([O-])c1ccc2c(c1)CN(Cc1ccccc1)Cc1ccccc1O2
InChIInChI=1S/C21H18N2O3/c24-23(25)19-10-11-21-18(12-19)15-22(13-16-6-2-1-3-7-16)14-17-8-4-5-9-20(17)26-21/h1-12H,13-15H2
InChIKeyFKQJQZUPPDDCTA-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.90
Rot. Bonds3

About 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine

11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine (PubChem CID 15439842) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine.

Molecular Properties

Compound Name11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
PubChem CID15439842
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
SMILESO=[N+]([O-])c1ccc2c(c1)CN(Cc1ccccc1)Cc1ccccc1O2
InChIInChI=1S/C21H18N2O3/c24-23(25)19-10-11-21-18(12-19)15-22(13-16-6-2-1-3-7-16)14-17-8-4-5-9-20(17)26-21/h1-12H,13-15H2
InChIKeyFKQJQZUPPDDCTA-UHFFFAOYSA-N
XLogP4.90
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

11-methyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 11011050
2-nitro-11-prop-2-enyl-10,12-dihydrobenzo[b][1,5]benzoxazocine
CID 15439841
3-[(4-nitrophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
CID 23507712
1-benzyl-2-methyl-6-nitro-3,4-dihydro-2H-quinoline
CID 24997215
1-benzyl-6-nitro-3,4-dihydroquinazolin-2-one
CID 170748618
(2R)-4-benzyl-2-(bromomethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 118187430
9-benzyl-3,6-dinitrocarbazole
CID 5059102
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
3'-benzyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4896686
4-(4-benzylpiperazin-1-yl)-6-nitroquinazoline
CID 3155791
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The IUPAC name of 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine (CID 15439842) is 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine.
What is the SMILES notation for 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The canonical SMILES for 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine is O=[N+]([O-])c1ccc2c(c1)CN(Cc1ccccc1)Cc1ccccc1O2.
What is the InChIKey of 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
The InChIKey is FKQJQZUPPDDCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c24-23(25)19-10-11-21-18(12-19)15-22(13-16-6-2-1-3-7-16)14-17-8-4-5-9-20(17)26-21/h1-12H,13-15H2.
What are the key properties of 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine?
11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine has a molecular weight of 346.39 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-2-nitro-10,12-dihydrobenzo[b][1,5]benzoxazocine is sourced from PubChem (CID 15439842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).