[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

C33H28FN3O5S — CID 58928987

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H28FN3O5S/c1-36(2)43(39,40)42-31-26-14-9-19-35-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-37(33(28)38)20-22-15-17-25(34)18-16-22/h3-19,30H,20-21H2,1-2H3
InChIKeyAYWUITJAUMVURG-UHFFFAOYSA-N
MW597.67 g/mol
LogP5.88
Rot. Bonds9

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (PubChem CID 58928987) has the molecular formula C33H28FN3O5S and a molecular weight of 597.67 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
PubChem CID58928987
Molecular FormulaC33H28FN3O5S
Molecular Weight597.67 g/mol
Exact Mass597.17
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate
SMILESCN(C)S(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C33H28FN3O5S/c1-36(2)43(39,40)42-31-26-14-9-19-35-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-37(33(28)38)20-22-15-17-25(34)18-16-22/h3-19,30H,20-21H2,1-2H3
InChIKeyAYWUITJAUMVURG-UHFFFAOYSA-N
XLogP5.88
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.67
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate (CID 58928987) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is CN(C)S(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
The InChIKey is AYWUITJAUMVURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O5S/c1-36(2)43(39,40)42-31-26-14-9-19-35-29(26)32(41-30(23-10-5-3-6-11-23)24-12-7-4-8-13-24)28-27(31)21-37(33(28)38)20-22-15-17-25(34)18-16-22/h3-19,30H,20-21H2,1-2H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate has a molecular weight of 597.67 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] N,N-dimethylsulfamate is sourced from PubChem (CID 58928987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).