4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide

C20H19Cl3N4O4 — CID 98481062

IUPAC4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
SMILESO=C(N[C@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19Cl3N4O4/c21-20(22,23)19(24-18(29)13-4-6-15(7-5-13)27(30)31)25-9-12-8-14(11-25)16-2-1-3-17(28)26(16)10-12/h1-7,12,14,19H,8-11H2,(H,24,29)/t12-,14-,19-/m1/s1
InChIKeyDKARRXHRHDLABI-BBEGDGIKSA-N
MW485.76 g/mol
LogP3.30
Rot. Bonds4

About 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide

4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide (PubChem CID 98481062) has the molecular formula C20H19Cl3N4O4 and a molecular weight of 485.76 g/mol. Its IUPAC name is 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
PubChem CID98481062
Molecular FormulaC20H19Cl3N4O4
Molecular Weight485.76 g/mol
Exact Mass484.05
IUPAC Name4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
SMILESO=C(N[C@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19Cl3N4O4/c21-20(22,23)19(24-18(29)13-4-6-15(7-5-13)27(30)31)25-9-12-8-14(11-25)16-2-1-3-17(28)26(16)10-12/h1-7,12,14,19H,8-11H2,(H,24,29)/t12-,14-,19-/m1/s1
InChIKeyDKARRXHRHDLABI-BBEGDGIKSA-N
XLogP3.30
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[2,2,2-trichloro-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 6574642
4-methyl-N-[(1S)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98593633
N-[2,2,2-trichloro-1-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 171156997
2,2-dimethyl-N-[(1S)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]propanamide
CID 98314042
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]cyclopropane-1-carboxamide
CID 98606528
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[2,2,2-trichloro-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]cyclopropane-1-carboxamide
CID 5142122
3-nitro-N-[2,2,2-trichloro-1-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 154808626
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
CID 27340054
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
4-chloro-N-[(1S)-2,2,2-trichloro-1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]benzamide
CID 6575271
N-hydroxy-4-[[(1S)-2,2,2-trichloro-1-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]ethyl]carbamoyl]benzeneamine oxide
CID 163139675
4-methoxy-N-[2,2,2-trichloro-1-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]ethyl]benzamide
CID 3436528

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
The IUPAC name of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide (CID 98481062) is 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide is O=C(N[C@H](N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
The InChIKey is DKARRXHRHDLABI-BBEGDGIKSA-N. The full InChI is InChI=1S/C20H19Cl3N4O4/c21-20(22,23)19(24-18(29)13-4-6-15(7-5-13)27(30)31)25-9-12-8-14(11-25)16-2-1-3-17(28)26(16)10-12/h1-7,12,14,19H,8-11H2,(H,24,29)/t12-,14-,19-/m1/s1.
What are the key properties of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide?
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide has a molecular weight of 485.76 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide is sourced from PubChem (CID 98481062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).