2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide

C25H25FN4O3 — CID 68560319

IUPAC2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
SMILESCN(CCO)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cn1
InChIInChI=1S/C25H25FN4O3/c1-25(2,15-8-9-22(27-14-15)30(3)10-11-31)29-24(33)17-13-21-18(12-19(17)26)23(32)16-6-4-5-7-20(16)28-21/h4-9,12-14,31H,10-11H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyNCZVFAKOCSPDCF-UHFFFAOYSA-N
MW448.50 g/mol
LogP3.31
Rot. Bonds6

About 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide

2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide (PubChem CID 68560319) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
PubChem CID68560319
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide
SMILESCN(CCO)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cn1
InChIInChI=1S/C25H25FN4O3/c1-25(2,15-8-9-22(27-14-15)30(3)10-11-31)29-24(33)17-13-21-18(12-19(17)26)23(32)16-6-4-5-7-20(16)28-21/h4-9,12-14,31H,10-11H2,1-3H3,(H,28,32)(H,29,33)
InChIKeyNCZVFAKOCSPDCF-UHFFFAOYSA-N
XLogP3.31
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide?
The IUPAC name of 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide (CID 68560319) is 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide is CN(CCO)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cn1.
What is the InChIKey of 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide?
The InChIKey is NCZVFAKOCSPDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-25(2,15-8-9-22(27-14-15)30(3)10-11-31)29-24(33)17-13-21-18(12-19(17)26)23(32)16-6-4-5-7-20(16)28-21/h4-9,12-14,31H,10-11H2,1-3H3,(H,28,32)(H,29,33).
What are the key properties of 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide?
2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[6-[2-hydroxyethyl(methyl)amino]-3-pyridinyl]propan-2-yl]-9-oxo-10H-acridine-3-carboxamide is sourced from PubChem (CID 68560319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).