[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate

C37H33FN4O4 — CID 58928815

IUPAC[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C37H33FN4O4/c1-40-19-21-41(22-20-40)37(44)46-34-29-13-8-18-39-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-42(36(31)43)23-25-14-16-28(38)17-15-25/h2-18,33H,19-24H2,1H3
InChIKeyPSYADNXMZNWFNL-UHFFFAOYSA-N
MW616.69 g/mol
LogP6.44
Rot. Bonds7

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate (PubChem CID 58928815) has the molecular formula C37H33FN4O4 and a molecular weight of 616.69 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
PubChem CID58928815
Molecular FormulaC37H33FN4O4
Molecular Weight616.69 g/mol
Exact Mass616.25
IUPAC Name[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate
SMILESCN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
InChIInChI=1S/C37H33FN4O4/c1-40-19-21-41(22-20-40)37(44)46-34-29-13-8-18-39-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-42(36(31)43)23-25-14-16-28(38)17-15-25/h2-18,33H,19-24H2,1H3
InChIKeyPSYADNXMZNWFNL-UHFFFAOYSA-N
XLogP6.44
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.69
LogP ≤ 56.44
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] 4-methylpiperazine-1-carboxylate?
The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate (CID 58928815) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate?
The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate is CN1CCN(C(=O)Oc2c3c(c(OC(c4ccccc4)c4ccccc4)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.
What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate?
The InChIKey is PSYADNXMZNWFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN4O4/c1-40-19-21-41(22-20-40)37(44)46-34-29-13-8-18-39-32(29)35(45-33(26-9-4-2-5-10-26)27-11-6-3-7-12-27)31-30(34)24-42(36(31)43)23-25-14-16-28(38)17-15-25/h2-18,33H,19-24H2,1H3.
What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate?
[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl] 4-methylpiperazine-1-carboxylate has a molecular weight of 616.69 g/mol, XLogP of 6.44, 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] 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 58928815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).