9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

C42H45FN3O7P — CID 58652922

IUPAC9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCC(C)OP(=O)(CO[C@H](C)CNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OC(C)C
InChIInChI=1S/C42H45FN3O7P/c1-27(2)52-54(49,53-28(3)4)26-50-29(5)23-45-41(47)36-34-17-12-22-44-38(34)40(51-39(31-13-8-6-9-14-31)32-15-10-7-11-16-32)37-35(36)25-46(42(37)48)24-30-18-20-33(43)21-19-30/h6-22,27-29,39H,23-26H2,1-5H3,(H,45,47)/t29-/m1/s1
InChIKeyGHKJEZBGUNVTNX-GDLZYMKVSA-N
MW753.81 g/mol
LogP8.83
Rot. Bonds16

About 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide

9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (PubChem CID 58652922) has the molecular formula C42H45FN3O7P and a molecular weight of 753.81 g/mol. Its IUPAC name is 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.

Molecular Properties

Compound Name9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
PubChem CID58652922
Molecular FormulaC42H45FN3O7P
Molecular Weight753.81 g/mol
Exact Mass753.30
IUPAC Name9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
SMILESCC(C)OP(=O)(CO[C@H](C)CNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OC(C)C
InChIInChI=1S/C42H45FN3O7P/c1-27(2)52-54(49,53-28(3)4)26-50-29(5)23-45-41(47)36-34-17-12-22-44-38(34)40(51-39(31-13-8-6-9-14-31)32-15-10-7-11-16-32)37-35(36)25-46(42(37)48)24-30-18-20-33(43)21-19-30/h6-22,27-29,39H,23-26H2,1-5H3,(H,45,47)/t29-/m1/s1
InChIKeyGHKJEZBGUNVTNX-GDLZYMKVSA-N
XLogP8.83
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.81
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The IUPAC name of 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide (CID 58652922) is 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide.
What is the SMILES notation for 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The canonical SMILES for 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is CC(C)OP(=O)(CO[C@H](C)CNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OC(C)C.
What is the InChIKey of 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
The InChIKey is GHKJEZBGUNVTNX-GDLZYMKVSA-N. The full InChI is InChI=1S/C42H45FN3O7P/c1-27(2)52-54(49,53-28(3)4)26-50-29(5)23-45-41(47)36-34-17-12-22-44-38(34)40(51-39(31-13-8-6-9-14-31)32-15-10-7-11-16-32)37-35(36)25-46(42(37)48)24-30-18-20-33(43)21-19-30/h6-22,27-29,39H,23-26H2,1-5H3,(H,45,47)/t29-/m1/s1.
What are the key properties of 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide?
9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide has a molecular weight of 753.81 g/mol, XLogP of 8.83, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzhydryloxy-N-[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]propyl]-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carboxamide is sourced from PubChem (CID 58652922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).