2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide

C17H17Cl2N3O3 — CID 56853710

IUPAC2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl2N3O3/c18-10-3-1-4-11(19)14(10)15(23)20-9-7-13-17(25)21-6-2-5-12(21)16(24)22(13)8-9/h1,3-4,9,12-13H,2,5-8H2,(H,20,23)/t9-,12+,13-/m0/s1
InChIKeyMAZJQUJYFNVNJK-BIMULSAOSA-N
MW382.25 g/mol
LogP1.70
Rot. Bonds2

About 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide

2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide (PubChem CID 56853710) has the molecular formula C17H17Cl2N3O3 and a molecular weight of 382.25 g/mol. Its IUPAC name is 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
PubChem CID56853710
Molecular FormulaC17H17Cl2N3O3
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1c(Cl)cccc1Cl
InChIInChI=1S/C17H17Cl2N3O3/c18-10-3-1-4-11(19)14(10)15(23)20-9-7-13-17(25)21-6-2-5-12(21)16(24)22(13)8-9/h1,3-4,9,12-13H,2,5-8H2,(H,20,23)/t9-,12+,13-/m0/s1
InChIKeyMAZJQUJYFNVNJK-BIMULSAOSA-N
XLogP1.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide?
The IUPAC name of 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide (CID 56853710) is 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide is O=C(N[C@H]1C[C@H]2C(=O)N3CCC[C@@H]3C(=O)N2C1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide?
The InChIKey is MAZJQUJYFNVNJK-BIMULSAOSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3/c18-10-3-1-4-11(19)14(10)15(23)20-9-7-13-17(25)21-6-2-5-12(21)16(24)22(13)8-9/h1,3-4,9,12-13H,2,5-8H2,(H,20,23)/t9-,12+,13-/m0/s1.
What are the key properties of 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide?
2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide has a molecular weight of 382.25 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[(3S,5S,9R)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]benzamide is sourced from PubChem (CID 56853710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).