1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C26H31FN4O3 — CID 39991485

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H31FN4O3/c27-20-8-2-3-9-21(20)28-14-16-29(17-15-28)25(32)19-31-18-24(26(33)30-12-6-1-7-13-30)34-23-11-5-4-10-22(23)31/h2-5,8-11,24H,1,6-7,12-19H2/t24-/m0/s1
InChIKeyWOCWSQAXDPZFDD-DEOSSOPVSA-N
MW466.56 g/mol
LogP2.75
Rot. Bonds4

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 39991485) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID39991485
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESO=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C26H31FN4O3/c27-20-8-2-3-9-21(20)28-14-16-29(17-15-28)25(32)19-31-18-24(26(33)30-12-6-1-7-13-30)34-23-11-5-4-10-22(23)31/h2-5,8-11,24H,1,6-7,12-19H2/t24-/m0/s1
InChIKeyWOCWSQAXDPZFDD-DEOSSOPVSA-N
XLogP2.75
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40790479
4-[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 45355006
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(1H-pyrrol-2-yl)ethanone
CID 25410523
2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 41170724
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 55412393
1-(2,3-dihydroindol-1-yl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9157107
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
N-ethyl-N-(2-methylphenyl)-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 43036486
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
[(2R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-2-yl]-piperidin-1-ylmethanone
CID 97184786
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-1-pyrrolidin-1-ylethanone
CID 7328592

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 39991485) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is O=C(CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is WOCWSQAXDPZFDD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31FN4O3/c27-20-8-2-3-9-21(20)28-14-16-29(17-15-28)25(32)19-31-18-24(26(33)30-12-6-1-7-13-30)34-23-11-5-4-10-22(23)31/h2-5,8-11,24H,1,6-7,12-19H2/t24-/m0/s1.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 466.56 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 39991485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).