N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide

C27H28FN3O3 — CID 16748526

IUPACN-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESCN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1
InChIInChI=1S/C27H28FN3O3/c1-27(2,17-9-11-18(12-10-17)34-14-13-31(3)4)30-26(33)20-16-24-21(15-22(20)28)25(32)19-7-5-6-8-23(19)29-24/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyBDQGMZNFBFBBEL-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.43
Rot. Bonds7

About N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide

N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide (PubChem CID 16748526) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
PubChem CID16748526
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC NameN-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESCN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1
InChIInChI=1S/C27H28FN3O3/c1-27(2,17-9-11-18(12-10-17)34-14-13-31(3)4)30-26(33)20-16-24-21(15-22(20)28)25(32)19-7-5-6-8-23(19)29-24/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,30,33)
InChIKeyBDQGMZNFBFBBEL-UHFFFAOYSA-N
XLogP4.43
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.43
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 N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The IUPAC name of N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide (CID 16748526) is N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide.
What is the SMILES notation for N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The canonical SMILES for N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide is CN(C)CCOc1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1.
What is the InChIKey of N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The InChIKey is BDQGMZNFBFBBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-27(2,17-9-11-18(12-10-17)34-14-13-31(3)4)30-26(33)20-16-24-21(15-22(20)28)25(32)19-7-5-6-8-23(19)29-24/h5-12,15-16H,13-14H2,1-4H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide has a molecular weight of 461.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide is sourced from PubChem (CID 16748526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).