4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one

C21H21F3N4O3 — CID 39997001

IUPAC4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)15-6-7-18(25-12-15)26-8-3-9-27(11-10-26)19(29)13-28-16-4-1-2-5-17(16)31-14-20(28)30/h1-2,4-7,12H,3,8-11,13-14H2
InChIKeyXMQYITCPASGYQH-UHFFFAOYSA-N
MW434.42 g/mol
LogP2.56
Rot. Bonds3

About 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one

4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 39997001) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID39997001
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC Name4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccccc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)15-6-7-18(25-12-15)26-8-3-9-27(11-10-26)19(29)13-28-16-4-1-2-5-17(16)31-14-20(28)30/h1-2,4-7,12H,3,8-11,13-14H2
InChIKeyXMQYITCPASGYQH-UHFFFAOYSA-N
XLogP2.56
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55414537
3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,3-thiazolidin-4-one
CID 55414455
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
2-[4-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 18267954
6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
3-thiophen-2-yl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-1-one
CID 55414521
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
2,2-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]propanamide
CID 29303701
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
2-(3-oxo-1,4-benzoxazin-4-yl)-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]acetamide
CID 18886648
5-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 9269238
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 9288459

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one (CID 39997001) is 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccccc21)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is XMQYITCPASGYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)15-6-7-18(25-12-15)26-8-3-9-27(11-10-26)19(29)13-28-16-4-1-2-5-17(16)31-14-20(28)30/h1-2,4-7,12H,3,8-11,13-14H2.
What are the key properties of 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one?
4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 434.42 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 39997001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).