6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

C21H20ClN7O3 — CID 43073614

IUPAC6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H20ClN7O3/c22-15-6-7-18-17(12-15)28(20(31)14-32-18)13-19(30)26-8-10-27(11-9-26)21-23-24-25-29(21)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2
InChIKeyRRMADRKKXCIORV-UHFFFAOYSA-N
MW453.89 g/mol
LogP1.39
Rot. Bonds4

About 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 43073614) has the molecular formula C21H20ClN7O3 and a molecular weight of 453.89 g/mol. Its IUPAC name is 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID43073614
Molecular FormulaC21H20ClN7O3
Molecular Weight453.89 g/mol
Exact Mass453.13
IUPAC Name6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C21H20ClN7O3/c22-15-6-7-18-17(12-15)28(20(31)14-32-18)13-19(30)26-8-10-27(11-9-26)21-23-24-25-29(21)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2
InChIKeyRRMADRKKXCIORV-UHFFFAOYSA-N
XLogP1.39
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
4-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6-methyl-1,4-benzoxazin-3-one
CID 5055436
10-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]acridin-9-one
CID 43073615
6-chloro-4-[2-oxo-2-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethyl]-1,4-benzoxazin-3-one
CID 139003132
6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 56799837
4-[2-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 35430359
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
6-chloro-4-[2-[3-(methylamino)azetidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 172895328
4-[2-(1-azaspiro[3.4]octan-1-yl)-2-oxoethyl]-6-chloro-1,4-benzoxazin-3-one
CID 171678571
1-(4-methylsulfonylpiperazin-1-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanone
CID 55601179
6-tert-butyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 42787930
6-chloro-4-[2-[3-(4-fluorophenyl)-3-hydroxypyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 138999707

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (CID 43073614) is 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2ccc(Cl)cc21)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is RRMADRKKXCIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O3/c22-15-6-7-18-17(12-15)28(20(31)14-32-18)13-19(30)26-8-10-27(11-9-26)21-23-24-25-29(21)16-4-2-1-3-5-16/h1-7,12H,8-11,13-14H2.
What are the key properties of 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 453.89 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[2-oxo-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 43073614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).