N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide

C27H26FN3O3 — CID 89317749

IUPACN-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESCCN1CCOc2cc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)ccc21
InChIInChI=1S/C27H26FN3O3/c1-4-31-11-12-34-24-13-16(9-10-23(24)31)27(2,3)30-26(33)18-15-22-19(14-20(18)28)25(32)17-7-5-6-8-21(17)29-22/h5-10,13-15H,4,11-12H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQMEONQMYRCGTLS-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.70
Rot. Bonds4

About N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide

N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide (PubChem CID 89317749) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
PubChem CID89317749
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC NameN-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESCCN1CCOc2cc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)ccc21
InChIInChI=1S/C27H26FN3O3/c1-4-31-11-12-34-24-13-16(9-10-23(24)31)27(2,3)30-26(33)18-15-22-19(14-20(18)28)25(32)17-7-5-6-8-21(17)29-22/h5-10,13-15H,4,11-12H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyQMEONQMYRCGTLS-UHFFFAOYSA-N
XLogP4.70
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.70
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-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The IUPAC name of N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide (CID 89317749) is N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The canonical SMILES for N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide is CCN1CCOc2cc(C(C)(C)NC(=O)c3cc4[nH]c5ccccc5c(=O)c4cc3F)ccc21.
What is the InChIKey of N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The InChIKey is QMEONQMYRCGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-4-31-11-12-34-24-13-16(9-10-23(24)31)27(2,3)30-26(33)18-15-22-19(14-20(18)28)25(32)17-7-5-6-8-21(17)29-22/h5-10,13-15H,4,11-12H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-2,3-dihydro-1,4-benzoxazin-7-yl)propan-2-yl]-2-fluoro-9-oxo-10H-acridine-3-carboxamide is sourced from PubChem (CID 89317749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).