1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

C23H23F3N6O3 — CID 166476716

IUPAC1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
SMILESC[C@@H](/N=c1\nc2n(c3c1CN(C(=O)C14CC(C1)C4)C3)CCN2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N6O3/c1-12(14-4-15(23(24,25)26)6-16(5-14)32(34)35)28-19-17-10-30(20(33)22-7-13(8-22)9-22)11-18(17)31-3-2-27-21(31)29-19/h4-6,12-13H,2-3,7-11H2,1H3,(H,27,28,29)/t12-,13?,22?/m1/s1
InChIKeyNICQRXYAOUIPBG-WLIMOFHZSA-N
MW488.47 g/mol
LogP3.54
Rot. Bonds4

About 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone

1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (PubChem CID 166476716) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.

Molecular Properties

Compound Name1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
PubChem CID166476716
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone
SMILESC[C@@H](/N=c1\nc2n(c3c1CN(C(=O)C14CC(C1)C4)C3)CCN2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N6O3/c1-12(14-4-15(23(24,25)26)6-16(5-14)32(34)35)28-19-17-10-30(20(33)22-7-13(8-22)9-22)11-18(17)31-3-2-27-21(31)29-19/h4-6,12-13H,2-3,7-11H2,1H3,(H,27,28,29)/t12-,13?,22?/m1/s1
InChIKeyNICQRXYAOUIPBG-WLIMOFHZSA-N
XLogP3.54
TPSA105.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The IUPAC name of 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone (CID 166476716) is 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone.
What is the SMILES notation for 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The canonical SMILES for 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is C[C@@H](/N=c1\nc2n(c3c1CN(C(=O)C14CC(C1)C4)C3)CCN2)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
The InChIKey is NICQRXYAOUIPBG-WLIMOFHZSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c1-12(14-4-15(23(24,25)26)6-16(5-14)32(34)35)28-19-17-10-30(20(33)22-7-13(8-22)9-22)11-18(17)31-3-2-27-21(31)29-19/h4-6,12-13H,2-3,7-11H2,1H3,(H,27,28,29)/t12-,13?,22?/m1/s1.
What are the key properties of 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone?
1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone has a molecular weight of 488.47 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[1.1.1]pentanyl-[7-[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]imino-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-4-yl]methanone is sourced from PubChem (CID 166476716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).