3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide

C25H20N2O4 — CID 97255080

IUPAC3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccc3oc4ccccc4c(=O)c3c2)c1
InChIInChI=1S/C25H20N2O4/c1-14-11-19(14)25(30)27-16-6-4-5-15(12-16)24(29)26-17-9-10-22-20(13-17)23(28)18-7-2-3-8-21(18)31-22/h2-10,12-14,19H,11H2,1H3,(H,26,29)(H,27,30)/t14-,19-/m1/s1
InChIKeySXEBYZXOPSUIFJ-AUUYWEPGSA-N
MW412.45 g/mol
LogP4.79
Rot. Bonds4

About 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide

3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide (PubChem CID 97255080) has the molecular formula C25H20N2O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide.

Molecular Properties

Compound Name3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide
PubChem CID97255080
Molecular FormulaC25H20N2O4
Molecular Weight412.45 g/mol
Exact Mass412.14
IUPAC Name3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide
SMILESC[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccc3oc4ccccc4c(=O)c3c2)c1
InChIInChI=1S/C25H20N2O4/c1-14-11-19(14)25(30)27-16-6-4-5-15(12-16)24(29)26-17-9-10-22-20(13-17)23(28)18-7-2-3-8-21(18)31-22/h2-10,12-14,19H,11H2,1H3,(H,26,29)(H,27,30)/t14-,19-/m1/s1
InChIKeySXEBYZXOPSUIFJ-AUUYWEPGSA-N
XLogP4.79
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide?
The IUPAC name of 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide (CID 97255080) is 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide.
What is the SMILES notation for 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide?
The canonical SMILES for 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide is C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2ccc3oc4ccccc4c(=O)c3c2)c1.
What is the InChIKey of 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide?
The InChIKey is SXEBYZXOPSUIFJ-AUUYWEPGSA-N. The full InChI is InChI=1S/C25H20N2O4/c1-14-11-19(14)25(30)27-16-6-4-5-15(12-16)24(29)26-17-9-10-22-20(13-17)23(28)18-7-2-3-8-21(18)31-22/h2-10,12-14,19H,11H2,1H3,(H,26,29)(H,27,30)/t14-,19-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide?
3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide has a molecular weight of 412.45 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]-N-(9-oxoxanthen-2-yl)benzamide is sourced from PubChem (CID 97255080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).