N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide

C22H19FN2O2 — CID 87498074

IUPACN-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESC#CC1(NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)CCCCC1
InChIInChI=1S/C22H19FN2O2/c1-2-22(10-6-3-7-11-22)25-21(27)15-13-19-16(12-17(15)23)20(26)14-8-4-5-9-18(14)24-19/h1,4-5,8-9,12-13H,3,6-7,10-11H2,(H,24,26)(H,25,27)
InChIKeyYEISCYJGRFDNPR-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.89
Rot. Bonds2

About N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide

N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide (PubChem CID 87498074) has the molecular formula C22H19FN2O2 and a molecular weight of 362.40 g/mol. Its IUPAC name is N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide
PubChem CID87498074
Molecular FormulaC22H19FN2O2
Molecular Weight362.40 g/mol
Exact Mass362.14
IUPAC NameN-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide
SMILESC#CC1(NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)CCCCC1
InChIInChI=1S/C22H19FN2O2/c1-2-22(10-6-3-7-11-22)25-21(27)15-13-19-16(12-17(15)23)20(26)14-8-4-5-9-18(14)24-19/h1,4-5,8-9,12-13H,3,6-7,10-11H2,(H,24,26)(H,25,27)
InChIKeyYEISCYJGRFDNPR-UHFFFAOYSA-N
XLogP3.89
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The IUPAC name of N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide (CID 87498074) is N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide.
What is the SMILES notation for N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The canonical SMILES for N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide is C#CC1(NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)CCCCC1.
What is the InChIKey of N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
The InChIKey is YEISCYJGRFDNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O2/c1-2-22(10-6-3-7-11-22)25-21(27)15-13-19-16(12-17(15)23)20(26)14-8-4-5-9-18(14)24-19/h1,4-5,8-9,12-13H,3,6-7,10-11H2,(H,24,26)(H,25,27).
What are the key properties of N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide?
N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide has a molecular weight of 362.40 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethynylcyclohexyl)-2-fluoro-9-oxo-10H-acridine-3-carboxamide is sourced from PubChem (CID 87498074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).