(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C22H24FN3O2S — CID 42537473

IUPAC(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1SCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H24FN3O2S/c23-17-6-2-4-8-19(17)25-11-13-26(14-12-25)21(27)15-29-20-10-9-16-5-1-3-7-18(16)24-22(20)28/h1-8,20H,9-15H2,(H,24,28)/t20-/m0/s1
InChIKeyMEVVLAOPVYATEN-FQEVSTJZSA-N
MW413.52 g/mol
LogP3.16
Rot. Bonds4

About (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 42537473) has the molecular formula C22H24FN3O2S and a molecular weight of 413.52 g/mol. Its IUPAC name is (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID42537473
Molecular FormulaC22H24FN3O2S
Molecular Weight413.52 g/mol
Exact Mass413.16
IUPAC Name(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CC[C@@H]1SCC(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C22H24FN3O2S/c23-17-6-2-4-8-19(17)25-11-13-26(14-12-25)21(27)15-29-20-10-9-16-5-1-3-7-18(16)24-22(20)28/h1-8,20H,9-15H2,(H,24,28)/t20-/m0/s1
InChIKeyMEVVLAOPVYATEN-FQEVSTJZSA-N
XLogP3.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(3R)-3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42580748
3-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42650324
(3S)-3-[2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42569645
(3S)-3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 42537133
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 75531953
4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]pyrazolidine-3,5-dione
CID 110703277
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-phenylacetamide
CID 42234679
N-(2-methylpropyl)-2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 42535801
N-(3-hydroxypropyl)-2-[[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]acetamide
CID 29131514
2-[[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 42234722
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 7660229
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 42537473) is (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CC[C@@H]1SCC(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is MEVVLAOPVYATEN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24FN3O2S/c23-17-6-2-4-8-19(17)25-11-13-26(14-12-25)21(27)15-29-20-10-9-16-5-1-3-7-18(16)24-22(20)28/h1-8,20H,9-15H2,(H,24,28)/t20-/m0/s1.
What are the key properties of (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 413.52 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 42537473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).