(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene

C20H21BrN2O2 — CID 25019318

IUPAC(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene
SMILESO=[N+]([O-])c1cccc2c1C[C@H]1CC[C@H](C2)CN1Cc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O2/c21-17-5-1-3-14(10-17)12-22-13-15-7-8-18(22)11-19-16(9-15)4-2-6-20(19)23(24)25/h1-6,10,15,18H,7-9,11-13H2/t15-,18-/m1/s1
InChIKeyFXUIYISCEOXDPA-CRAIPNDOSA-N
MW401.30 g/mol
LogP4.74
Rot. Bonds3

About (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene

(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene (PubChem CID 25019318) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene.

Molecular Properties

Compound Name(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene
PubChem CID25019318
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Name(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene
SMILESO=[N+]([O-])c1cccc2c1C[C@H]1CC[C@H](C2)CN1Cc1cccc(Br)c1
InChIInChI=1S/C20H21BrN2O2/c21-17-5-1-3-14(10-17)12-22-13-15-7-8-18(22)11-19-16(9-15)4-2-6-20(19)23(24)25/h1-6,10,15,18H,7-9,11-13H2/t15-,18-/m1/s1
InChIKeyFXUIYISCEOXDPA-CRAIPNDOSA-N
XLogP4.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 84707605
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CID 25018533
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CID 87867937
1-[(3-bromophenyl)methyl]-4-[(2-nitrophenyl)methyl]piperazine
CID 1358710
bis(11-[(3-bromophenyl)methyl]-11,13-diazatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene);dihydrochloride
CID 173158921
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CID 130992812
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CID 91351586
[4-[[(1R,10S)-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-trien-11-yl]methyl]phenyl]-dihydroxyazanium
CID 142819212
[(2R)-4-nitro-2,3-dihydro-1H-inden-2-yl]methanesulfonamide
CID 97169062
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Frequently Asked Questions

What is the IUPAC name of (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene?
The IUPAC name of (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene (CID 25019318) is (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene.
What is the SMILES notation for (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene?
The canonical SMILES for (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene is O=[N+]([O-])c1cccc2c1C[C@H]1CC[C@H](C2)CN1Cc1cccc(Br)c1.
What is the InChIKey of (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene?
The InChIKey is FXUIYISCEOXDPA-CRAIPNDOSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c21-17-5-1-3-14(10-17)12-22-13-15-7-8-18(22)11-19-16(9-15)4-2-6-20(19)23(24)25/h1-6,10,15,18H,7-9,11-13H2/t15-,18-/m1/s1.
What are the key properties of (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene?
(1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene has a molecular weight of 401.30 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R)-11-[(3-bromophenyl)methyl]-7-nitro-11-azatricyclo[8.2.2.03,8]tetradeca-3(8),4,6-triene is sourced from PubChem (CID 25019318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).