(3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene

C42H40BrN3O7S — CID 146449221

IUPAC(3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
SMILESCOc1ccc(C(OC[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])C/C=C\CN23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H40BrN3O7S/c1-51-35-22-16-32(17-23-35)42(31-10-4-3-5-11-31,33-18-24-36(52-2)25-19-33)53-29-39-41(30-14-20-34(43)21-15-30)38-28-44(26-8-9-27-45(38)39)54(49,50)40-13-7-6-12-37(40)46(47)48/h3-25,38-39,41H,26-29H2,1-2H3/b9-8-/t38-,39+,41+/m0/s1
InChIKeyZUAVONXWMZVESF-VJWQRQMKSA-N
MW810.77 g/mol
LogP7.78
Rot. Bonds12

About (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene

(3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene (PubChem CID 146449221) has the molecular formula C42H40BrN3O7S and a molecular weight of 810.77 g/mol. Its IUPAC name is (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene.

Molecular Properties

Compound Name(3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
PubChem CID146449221
Molecular FormulaC42H40BrN3O7S
Molecular Weight810.77 g/mol
Exact Mass809.18
IUPAC Name(3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene
SMILESCOc1ccc(C(OC[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])C/C=C\CN23)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H40BrN3O7S/c1-51-35-22-16-32(17-23-35)42(31-10-4-3-5-11-31,33-18-24-36(52-2)25-19-33)53-29-39-41(30-14-20-34(43)21-15-30)38-28-44(26-8-9-27-45(38)39)54(49,50)40-13-7-6-12-37(40)46(47)48/h3-25,38-39,41H,26-29H2,1-2H3/b9-8-/t38-,39+,41+/m0/s1
InChIKeyZUAVONXWMZVESF-VJWQRQMKSA-N
XLogP7.78
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.77
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
The IUPAC name of (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene (CID 146449221) is (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene.
What is the SMILES notation for (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
The canonical SMILES for (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene is COc1ccc(C(OC[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H]3CN(S(=O)(=O)c4ccccc4[N+](=O)[O-])C/C=C\CN23)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
The InChIKey is ZUAVONXWMZVESF-VJWQRQMKSA-N. The full InChI is InChI=1S/C42H40BrN3O7S/c1-51-35-22-16-32(17-23-35)42(31-10-4-3-5-11-31,33-18-24-36(52-2)25-19-33)53-29-39-41(30-14-20-34(43)21-15-30)38-28-44(26-8-9-27-45(38)39)54(49,50)40-13-7-6-12-37(40)46(47)48/h3-25,38-39,41H,26-29H2,1-2H3/b9-8-/t38-,39+,41+/m0/s1.
What are the key properties of (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene?
(3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene has a molecular weight of 810.77 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,8R,9R,10S)-10-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-9-(4-bromophenyl)-6-(2-nitrophenyl)sulfonyl-1,6-diazabicyclo[6.2.0]dec-3-ene is sourced from PubChem (CID 146449221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).