(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine

C20H21FN2O2 — CID 132517830

IUPAC(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine
SMILESO=[N+]([O-])c1ccc2c(c1)C[C@@H]1CCCC[C@@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)13-22-19-4-2-1-3-15(19)11-16-12-18(23(24)25)9-10-20(16)22/h5-10,12,15,19H,1-4,11,13H2/t15-,19-/m0/s1
InChIKeyAYHPKISNXFYJTP-KXBFYZLASA-N
MW340.40 g/mol
LogP4.86
Rot. Bonds3

About (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine

(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine (PubChem CID 132517830) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine.

Molecular Properties

Compound Name(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine
PubChem CID132517830
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine
SMILESO=[N+]([O-])c1ccc2c(c1)C[C@@H]1CCCC[C@@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)13-22-19-4-2-1-3-15(19)11-16-12-18(23(24)25)9-10-20(16)22/h5-10,12,15,19H,1-4,11,13H2/t15-,19-/m0/s1
InChIKeyAYHPKISNXFYJTP-KXBFYZLASA-N
XLogP4.86
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 24997215
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728810
(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732640
(8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizin-5-yl)-pyrrolidin-1-ylmethanone
CID 42803540
(2R)-3-[(4-fluorophenyl)methyl]-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 41064113
(4aR,5S)-3-[(4-fluorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732673
(4aR,5S)-8-nitro-2,3,4,4a,5,6-hexahydro-1H-benzo[c]quinolizine-5-carboxylate
CID 7642768
1-[(4-chlorophenyl)methyl]-5-nitro-2,3-dihydroindazole
CID 141136948
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803611
5-(5-fluoro-3-pyridinyl)-1-[(4-nitrophenyl)methyl]pyrrolidin-2-one
CID 156824842
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624249
(4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118962

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine?
The IUPAC name of (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine (CID 132517830) is (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine.
What is the SMILES notation for (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine?
The canonical SMILES for (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine is O=[N+]([O-])c1ccc2c(c1)C[C@@H]1CCCC[C@@H]1N2Cc1ccc(F)cc1.
What is the InChIKey of (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine?
The InChIKey is AYHPKISNXFYJTP-KXBFYZLASA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)13-22-19-4-2-1-3-15(19)11-16-12-18(23(24)25)9-10-20(16)22/h5-10,12,15,19H,1-4,11,13H2/t15-,19-/m0/s1.
What are the key properties of (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine?
(4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine has a molecular weight of 340.40 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-10-[(4-fluorophenyl)methyl]-7-nitro-2,3,4,4a,9,9a-hexahydro-1H-acridine is sourced from PubChem (CID 132517830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).