(1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one

C31H29ClN2O5 — CID 169068420

About (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one

(1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one (PubChem CID 169068420) has the molecular formula C31H29ClN2O5 and a molecular weight of 545.04 g/mol. Its IUPAC name is (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one.

Molecular Properties

• Compound Name: (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
• PubChem CID: 169068420
• Molecular Formula: C31H29ClN2O5
• Molecular Weight: 545.04 g/mol
• Exact Mass: 544.18
• IUPAC Name: (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one
• SMILES: COc1ccc(C(O[C@H]2C[C@H]3O[C@]2(CCl)COc2nc(=O)c(C)cn23)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H29ClN2O5/c1-21-18-34-27-17-26(30(19-32,39-27)20-37-29(34)33-28(21)35)38-31(22-9-5-3-6-10-22,23-11-7-4-8-12-23)24-13-15-25(36-2)16-14-24/h3-16,18,26-27H,17,19-20H2,1-2H3/t26-,27+,30+/m0/s1
• InChIKey: KCVMZENXJZQBQN-PVTPYKNESA-N
• XLogP: 5.23
• TPSA: 71.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?

The IUPAC name of (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one (CID 169068420) is (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one.

What is the SMILES notation for (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?

The canonical SMILES for (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one is COc1ccc(C(O[C@H]2C[C@H]3O[C@]2(CCl)COc2nc(=O)c(C)cn23)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?

The InChIKey is KCVMZENXJZQBQN-PVTPYKNESA-N. The full InChI is InChI=1S/C31H29ClN2O5/c1-21-18-34-27-17-26(30(19-32,39-27)20-37-29(34)33-28(21)35)38-31(22-9-5-3-6-10-22,23-11-7-4-8-12-23)24-13-15-25(36-2)16-14-24/h3-16,18,26-27H,17,19-20H2,1-2H3/t26-,27+,30+/m0/s1.

What are the key properties of (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one?

(1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one has a molecular weight of 545.04 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S)-10-(chloromethyl)-11-[(4-methoxyphenyl)-diphenylmethoxy]-4-methyl-8,13-dioxa-2,6-diazatricyclo[8.2.1.02,7]trideca-3,6-dien-5-one is sourced from PubChem (CID 169068420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).