1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione

C21H23ClN4O3 — CID 22512713

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23ClN4O3/c22-16-4-5-18-17(15-16)26(13-14-29-18)21(28)7-6-20(27)25-11-9-24(10-12-25)19-3-1-2-8-23-19/h1-5,8,15H,6-7,9-14H2
InChIKeyHWAFOQAYBQYJJC-UHFFFAOYSA-N
MW414.89 g/mol
LogP2.59
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 22512713) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID22512713
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C21H23ClN4O3/c22-16-4-5-18-17(15-16)26(13-14-29-18)21(28)7-6-20(27)25-11-9-24(10-12-25)19-3-1-2-8-23-19/h1-5,8,15H,6-7,9-14H2
InChIKeyHWAFOQAYBQYJJC-UHFFFAOYSA-N
XLogP2.59
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione (CID 22512713) is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCOc2ccc(Cl)cc21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is HWAFOQAYBQYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c22-16-4-5-18-17(15-16)26(13-14-29-18)21(28)7-6-20(27)25-11-9-24(10-12-25)19-3-1-2-8-23-19/h1-5,8,15H,6-7,9-14H2.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione?
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 414.89 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 22512713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).