1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one

C22H23FN2O4 — CID 28685195

IUPAC1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one
SMILESCOc1ccc2c(c1)C[C@H](C(=O)N1CCN(Cc3ccc(F)cc3)C(=O)C1)CO2
InChIInChI=1S/C22H23FN2O4/c1-28-19-6-7-20-16(11-19)10-17(14-29-20)22(27)25-9-8-24(21(26)13-25)12-15-2-4-18(23)5-3-15/h2-7,11,17H,8-10,12-14H2,1H3/t17-/m0/s1
InChIKeyGQNNENYIDCNGKF-KRWDZBQOSA-N
MW398.43 g/mol
LogP2.26
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one

1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one (PubChem CID 28685195) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one
PubChem CID28685195
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one
SMILESCOc1ccc2c(c1)C[C@H](C(=O)N1CCN(Cc3ccc(F)cc3)C(=O)C1)CO2
InChIInChI=1S/C22H23FN2O4/c1-28-19-6-7-20-16(11-19)10-17(14-29-20)22(27)25-9-8-24(21(26)13-25)12-15-2-4-18(23)5-3-15/h2-7,11,17H,8-10,12-14H2,1H3/t17-/m0/s1
InChIKeyGQNNENYIDCNGKF-KRWDZBQOSA-N
XLogP2.26
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone;hydrochloride
CID 119375217
(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7061285
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)methanone
CID 22578171
1-[(3-methoxyphenyl)methyl]-4-(oxolane-3-carbonyl)piperazin-2-one
CID 118771406
(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397224
6-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 47170033
2-[4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl]pyrrolidine-1-carboxamide
CID 70774111
4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
CID 45204392
1-[(4-methoxyphenyl)methyl]-4-[2-[(3R)-oxan-3-yl]acetyl]piperazin-2-one
CID 126447577
N-(2-aminoethyl)-1-(6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxamide
CID 119481076
[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[(3S)-6-methoxy-3,4-dihydro-2H-chromen-3-yl]methanone
CID 92598542
1-[(4-methoxyphenyl)methyl]-4-(2-morpholin-2-ylacetyl)piperazin-2-one
CID 70713784

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one (CID 28685195) is 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one is COc1ccc2c(c1)C[C@H](C(=O)N1CCN(Cc3ccc(F)cc3)C(=O)C1)CO2.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one?
The InChIKey is GQNNENYIDCNGKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-28-19-6-7-20-16(11-19)10-17(14-29-20)22(27)25-9-8-24(21(26)13-25)12-15-2-4-18(23)5-3-15/h2-7,11,17H,8-10,12-14H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one?
1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one has a molecular weight of 398.43 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 28685195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).