2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide

C19H24ClN3O3 — CID 122690011

IUPAC2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc([N+](=O)[O-])c(NC(=O)CCl)cc13
InChIInChI=1S/C19H24ClN3O3/c1-22-7-6-19-5-3-2-4-13(19)16(22)8-12-9-17(23(25)26)15(10-14(12)19)21-18(24)11-20/h9-10,13,16H,2-8,11H2,1H3,(H,21,24)/t13-,16+,19+/m0/s1
InChIKeyYFXVUZXXODYHAO-URKNILKWSA-N
MW377.87 g/mol
LogP3.46
Rot. Bonds3

About 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide

2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide (PubChem CID 122690011) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide
PubChem CID122690011
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc([N+](=O)[O-])c(NC(=O)CCl)cc13
InChIInChI=1S/C19H24ClN3O3/c1-22-7-6-19-5-3-2-4-13(19)16(22)8-12-9-17(23(25)26)15(10-14(12)19)21-18(24)11-20/h9-10,13,16H,2-8,11H2,1H3,(H,21,24)/t13-,16+,19+/m0/s1
InChIKeyYFXVUZXXODYHAO-URKNILKWSA-N
XLogP3.46
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide?
The IUPAC name of 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide (CID 122690011) is 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide.
What is the SMILES notation for 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide?
The canonical SMILES for 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc([N+](=O)[O-])c(NC(=O)CCl)cc13.
What is the InChIKey of 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide?
The InChIKey is YFXVUZXXODYHAO-URKNILKWSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-22-7-6-19-5-3-2-4-13(19)16(22)8-12-9-17(23(25)26)15(10-14(12)19)21-18(24)11-20/h9-10,13,16H,2-8,11H2,1H3,(H,21,24)/t13-,16+,19+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide?
2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide has a molecular weight of 377.87 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,9R,10R)-17-methyl-5-nitro-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-yl]acetamide is sourced from PubChem (CID 122690011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).