[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate

C26H23BrN2O4S — CID 57453851

IUPAC[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)ccc3c2C(=O)c2cc(N4C[C@@H]5CN(C)[C@H]5C4)ccc2-3)cc1
InChIInChI=1S/C26H23BrN2O4S/c1-15-3-6-18(7-4-15)34(31,32)33-26-22(27)10-9-20-19-8-5-17(11-21(19)25(30)24(20)26)29-13-16-12-28(2)23(16)14-29/h3-11,16,23H,12-14H2,1-2H3/t16-,23-/m0/s1
InChIKeyPHZHCYXDSPMFOM-HJPURHCSSA-N
MW539.45 g/mol
LogP4.49
Rot. Bonds4

About [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate

[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate (PubChem CID 57453851) has the molecular formula C26H23BrN2O4S and a molecular weight of 539.45 g/mol. Its IUPAC name is [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate
PubChem CID57453851
Molecular FormulaC26H23BrN2O4S
Molecular Weight539.45 g/mol
Exact Mass538.06
IUPAC Name[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2c(Br)ccc3c2C(=O)c2cc(N4C[C@@H]5CN(C)[C@H]5C4)ccc2-3)cc1
InChIInChI=1S/C26H23BrN2O4S/c1-15-3-6-18(7-4-15)34(31,32)33-26-22(27)10-9-20-19-8-5-17(11-21(19)25(30)24(20)26)29-13-16-12-28(2)23(16)14-29/h3-11,16,23H,12-14H2,1-2H3/t16-,23-/m0/s1
InChIKeyPHZHCYXDSPMFOM-HJPURHCSSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

2,7-bis[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]fluoren-9-one
CID 67164232
[5-[5-(6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-pyridinyl]-1H-indol-3-yl] 4-methylbenzenesulfonate
CID 87292649
(1S,5S)-3-[6-(4-bromophenyl)pyridazin-3-yl]-6-methyl-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
CID 159203340
[2,6-dibromo-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126049061
(2,4-dibromo-6-formylphenyl) 4-methylbenzenesulfonate
CID 4770111
2-bromo-5-(4-methylphenyl)sulfonyloxybenzenesulfonic acid
CID 169336930
[2-bromo-6-methoxy-4-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126078816
[2,4-dibromo-6-(10-methyl-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-9-yl)phenyl] 4-methylbenzenesulfonate
CID 126054073
[2,4-dibromo-6-[10-(2-methoxyethyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-9-yl]phenyl] 4-methylbenzenesulfonate
CID 126080464
[2,6-dibromo-4-(morpholine-4-carbothioyl)phenyl] 4-methylbenzenesulfonate
CID 3114064
[2-bromo-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 126082498
[4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] 4-methylbenzenesulfonate
CID 98121258

Frequently Asked Questions

What is the IUPAC name of [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate (CID 57453851) is [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2c(Br)ccc3c2C(=O)c2cc(N4C[C@@H]5CN(C)[C@H]5C4)ccc2-3)cc1.
What is the InChIKey of [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate?
The InChIKey is PHZHCYXDSPMFOM-HJPURHCSSA-N. The full InChI is InChI=1S/C26H23BrN2O4S/c1-15-3-6-18(7-4-15)34(31,32)33-26-22(27)10-9-20-19-8-5-17(11-21(19)25(30)24(20)26)29-13-16-12-28(2)23(16)14-29/h3-11,16,23H,12-14H2,1-2H3/t16-,23-/m0/s1.
What are the key properties of [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate?
[2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate has a molecular weight of 539.45 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-7-[(1S,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-9-oxofluoren-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57453851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).