(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C16H14Cl2N2O4 — CID 98476903

About (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 98476903) has the molecular formula C16H14Cl2N2O4 and a molecular weight of 369.20 g/mol. Its IUPAC name is (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

• Compound Name: (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
• PubChem CID: 98476903
• Molecular Formula: C16H14Cl2N2O4
• Molecular Weight: 369.20 g/mol
• Exact Mass: 368.03
• IUPAC Name: (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
• SMILES: O=C1[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1CCl)[C@H]1[C@H]2C(=O)N(CCl)C(=O)[C@@H]2[C@@H]31
• InChI: InChI=1S/C16H14Cl2N2O4/c17-3-19-13(21)9-5-1-2-6(10(9)14(19)22)8-7(5)11-12(8)16(24)20(4-18)15(11)23/h1-2,5-12H,3-4H2/t5-,6+,7-,8+,9-,10-,11-,12-/m1/s1
• InChIKey: YVCOWLFMOQPVIL-HGERKYINSA-N
• XLogP: 0.64
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.20
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

The IUPAC name of (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 98476903) is (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

What is the SMILES notation for (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

The canonical SMILES for (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is O=C1[C@@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1CCl)[C@H]1[C@H]2C(=O)N(CCl)C(=O)[C@@H]2[C@@H]31.

What is the InChIKey of (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

The InChIKey is YVCOWLFMOQPVIL-HGERKYINSA-N. The full InChI is InChI=1S/C16H14Cl2N2O4/c17-3-19-13(21)9-5-1-2-6(10(9)14(19)22)8-7(5)11-12(8)16(24)20(4-18)15(11)23/h1-2,5-12H,3-4H2/t5-,6+,7-,8+,9-,10-,11-,12-/m1/s1.

What are the key properties of (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?

(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 369.20 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 98476903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).