1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one

C22H24FNO4 — CID 70105324

IUPAC1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)[C@@H](NCC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C22H24FNO4/c1-4-17(25)14-7-10-19-16(11-14)20(21(27)22(2,3)28-19)24-12-18(26)13-5-8-15(23)9-6-13/h5-11,20-21,24,27H,4,12H2,1-3H3/t20-,21+/m1/s1
InChIKeyXACDMQBQTSDXJU-RTWAWAEBSA-N
MW385.44 g/mol
LogP3.46
Rot. Bonds6

About 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one

1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one (PubChem CID 70105324) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
PubChem CID70105324
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one
SMILESCCC(=O)c1ccc2c(c1)[C@@H](NCC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2
InChIInChI=1S/C22H24FNO4/c1-4-17(25)14-7-10-19-16(11-14)20(21(27)22(2,3)28-19)24-12-18(26)13-5-8-15(23)9-6-13/h5-11,20-21,24,27H,4,12H2,1-3H3/t20-,21+/m1/s1
InChIKeyXACDMQBQTSDXJU-RTWAWAEBSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one?
The IUPAC name of 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one (CID 70105324) is 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one?
The canonical SMILES for 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one is CCC(=O)c1ccc2c(c1)[C@@H](NCC(=O)c1ccc(F)cc1)[C@H](O)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one?
The InChIKey is XACDMQBQTSDXJU-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-4-17(25)14-7-10-19-16(11-14)20(21(27)22(2,3)28-19)24-12-18(26)13-5-8-15(23)9-6-13/h5-11,20-21,24,27H,4,12H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one?
1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one has a molecular weight of 385.44 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]propan-1-one is sourced from PubChem (CID 70105324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).