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

C36H30FN3O5 — CID 58928726

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
SMILESO=C(Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCOCC1
InChIInChI=1S/C36H30FN3O5/c37-27-15-13-24(14-16-27)22-40-23-29-30(35(40)41)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-38-31)33(29)45-36(42)39-18-20-43-21-19-39/h1-17,32H,18-23H2
InChIKeyOEBSSGHYWRZJBU-UHFFFAOYSA-N
MW603.65 g/mol
LogP6.53
Rot. Bonds7

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate (PubChem CID 58928726) has the molecular formula C36H30FN3O5 and a molecular weight of 603.65 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
PubChem CID58928726
Molecular FormulaC36H30FN3O5
Molecular Weight603.65 g/mol
Exact Mass603.22
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate
SMILESO=C(Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCOCC1
InChIInChI=1S/C36H30FN3O5/c37-27-15-13-24(14-16-27)22-40-23-29-30(35(40)41)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-38-31)33(29)45-36(42)39-18-20-43-21-19-39/h1-17,32H,18-23H2
InChIKeyOEBSSGHYWRZJBU-UHFFFAOYSA-N
XLogP6.53
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 56.53
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] morpholine-4-carboxylate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate (CID 58928726) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate is O=C(Oc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N1CCOCC1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
The InChIKey is OEBSSGHYWRZJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O5/c37-27-15-13-24(14-16-27)22-40-23-29-30(35(40)41)34(44-32(25-8-3-1-4-9-25)26-10-5-2-6-11-26)31-28(12-7-17-38-31)33(29)45-36(42)39-18-20-43-21-19-39/h1-17,32H,18-23H2.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] morpholine-4-carboxylate has a molecular weight of 603.65 g/mol, XLogP of 6.53, 7 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] morpholine-4-carboxylate is sourced from PubChem (CID 58928726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).