(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C39H25N3O4 — CID 98365116

IUPAC(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H25N3O4/c43-37-28-19-9-10-20-29(28)38(44)42(37)32(23-24-13-3-1-4-14-24)39(45)46-36-27-18-8-7-17-26(27)34-35(33(36)25-15-5-2-6-16-25)41-31-22-12-11-21-30(31)40-34/h1-22,32H,23H2/t32-/m0/s1
InChIKeyKUTFEARALYPYCR-YTTGMZPUSA-N
MW599.65 g/mol
LogP7.42
Rot. Bonds6

About (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 98365116) has the molecular formula C39H25N3O4 and a molecular weight of 599.65 g/mol. Its IUPAC name is (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID98365116
Molecular FormulaC39H25N3O4
Molecular Weight599.65 g/mol
Exact Mass599.18
IUPAC Name(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C39H25N3O4/c43-37-28-19-9-10-20-29(28)38(44)42(37)32(23-24-13-3-1-4-14-24)39(45)46-36-27-18-8-7-17-26(27)34-35(33(36)25-15-5-2-6-16-25)41-31-22-12-11-21-30(31)40-34/h1-22,32H,23H2/t32-/m0/s1
InChIKeyKUTFEARALYPYCR-YTTGMZPUSA-N
XLogP7.42
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 98365116) is (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(Oc1c(-c2ccccc2)c2nc3ccccc3nc2c2ccccc12)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is KUTFEARALYPYCR-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H25N3O4/c43-37-28-19-9-10-20-29(28)38(44)42(37)32(23-24-13-3-1-4-14-24)39(45)46-36-27-18-8-7-17-26(27)34-35(33(36)25-15-5-2-6-16-25)41-31-22-12-11-21-30(31)40-34/h1-22,32H,23H2/t32-/m0/s1.
What are the key properties of (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 599.65 g/mol, XLogP of 7.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylbenzo[a]phenazin-5-yl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 98365116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).