[(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate

C20H19Cl2N3O5 — CID 123302761

About [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate

[(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate (PubChem CID 123302761) has the molecular formula C20H19Cl2N3O5 and a molecular weight of 452.29 g/mol. Its IUPAC name is [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate
• PubChem CID: 123302761
• Molecular Formula: C20H19Cl2N3O5
• Molecular Weight: 452.29 g/mol
• Exact Mass: 451.07
• IUPAC Name: [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate
• SMILES: CNC(=O)O[C@@H]1C[C@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2cc(Cl)c(C#N)c(Cl)c2)[C@]1(C)O3
• InChI: InChI=1S/C20H19Cl2N3O5/c1-19-13(29-18(27)24-2)7-20(30-19)3-4-28-17-15(20)14(19)16(26)25(17)9-5-11(21)10(8-23)12(22)6-9/h5-6,13-15,17H,3-4,7H2,1-2H3,(H,24,27)/t13-,14-,15+,17+,19-,20-/m1/s1
• InChIKey: GPBCWUMHKZCSMG-QAINLGQKSA-N
• XLogP: 2.85
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.29
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate?

The IUPAC name of [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate (CID 123302761) is [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate.

What is the SMILES notation for [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate?

The canonical SMILES for [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate is CNC(=O)O[C@@H]1C[C@]23CCO[C@H]4[C@@H]2[C@H](C(=O)N4c2cc(Cl)c(C#N)c(Cl)c2)[C@]1(C)O3.

What is the InChIKey of [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate?

The InChIKey is GPBCWUMHKZCSMG-QAINLGQKSA-N. The full InChI is InChI=1S/C20H19Cl2N3O5/c1-19-13(29-18(27)24-2)7-20(30-19)3-4-28-17-15(20)14(19)16(26)25(17)9-5-11(21)10(8-23)12(22)6-9/h5-6,13-15,17H,3-4,7H2,1-2H3,(H,24,27)/t13-,14-,15+,17+,19-,20-/m1/s1.

What are the key properties of [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate?

[(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate has a molecular weight of 452.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4S,5S,8S,12R)-7-(3,5-dichloro-4-cyanophenyl)-4-methyl-6-oxo-9,13-dioxa-7-azatetracyclo[6.3.1.11,4.05,12]tridecan-3-yl] N-methylcarbamate is sourced from PubChem (CID 123302761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).