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

C36H32FN3O7S — CID 58652594

IUPACtert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C36H32FN3O7S/c1-36(2,3)46-35(42)39-48(43,44)47-32-27-15-10-20-38-30(27)33(45-31(24-11-6-4-7-12-24)25-13-8-5-9-14-25)29-28(32)22-40(34(29)41)21-23-16-18-26(37)19-17-23/h4-20,31H,21-22H2,1-3H3,(H,39,42)
InChIKeySDXFOFVWJQDOHO-UHFFFAOYSA-N
MW669.73 g/mol
LogP6.85
Rot. Bonds9

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

tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate (PubChem CID 58652594) has the molecular formula C36H32FN3O7S and a molecular weight of 669.73 g/mol. Its IUPAC name is tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate
PubChem CID58652594
Molecular FormulaC36H32FN3O7S
Molecular Weight669.73 g/mol
Exact Mass669.19
IUPAC Nametert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate
SMILESCC(C)(C)OC(=O)NS(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
InChIInChI=1S/C36H32FN3O7S/c1-36(2,3)46-35(42)39-48(43,44)47-32-27-15-10-20-38-30(27)33(45-31(24-11-6-4-7-12-24)25-13-8-5-9-14-25)29-28(32)22-40(34(29)41)21-23-16-18-26(37)19-17-23/h4-20,31H,21-22H2,1-3H3,(H,39,42)
InChIKeySDXFOFVWJQDOHO-UHFFFAOYSA-N
XLogP6.85
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate?
The IUPAC name of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate (CID 58652594) is tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate?
The canonical SMILES for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate is CC(C)(C)OC(=O)NS(=O)(=O)Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.
What is the InChIKey of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate?
The InChIKey is SDXFOFVWJQDOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O7S/c1-36(2,3)46-35(42)39-48(43,44)47-32-27-15-10-20-38-30(27)33(45-31(24-11-6-4-7-12-24)25-13-8-5-9-14-25)29-28(32)22-40(34(29)41)21-23-16-18-26(37)19-17-23/h4-20,31H,21-22H2,1-3H3,(H,39,42).
What are the key properties of tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate?
tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate has a molecular weight of 669.73 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]oxysulfonyl]carbamate is sourced from PubChem (CID 58652594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).