2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C24H21N5O2 — CID 9326427

IUPAC2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C24H21N5O2/c1-17-11-13-19(14-12-17)24-25-27-28(26-24)15-23(30)29-20-9-5-6-10-22(20)31-16-21(29)18-7-3-2-4-8-18/h2-14,21H,15-16H2,1H3/t21-/m1/s1
InChIKeyZAHQILHZROSQMY-OAQYLSRUSA-N
MW411.47 g/mol
LogP3.82
Rot. Bonds4

About 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 9326427) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID9326427
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)n2)cc1
InChIInChI=1S/C24H21N5O2/c1-17-11-13-19(14-12-17)24-25-27-28(26-24)15-23(30)29-20-9-5-6-10-22(20)31-16-21(29)18-7-3-2-4-8-18/h2-14,21H,15-16H2,1H3/t21-/m1/s1
InChIKeyZAHQILHZROSQMY-OAQYLSRUSA-N
XLogP3.82
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40919493
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 8025147
5-(4-fluorophenyl)-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,3,4-oxadiazol-2-one
CID 27040396
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-phenothiazin-10-ylethanone
CID 38869239
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
N-methyl-N-(4-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 166719133
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 41215320
5,6-dimethyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]thieno[2,3-d]pyrimidin-4-one
CID 41208619
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
N-ethyl-2-[ethyl-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]amino]acetamide
CID 9433441

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 9326427) is 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@@H]3c3ccccc3)n2)cc1.
What is the InChIKey of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is ZAHQILHZROSQMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-17-11-13-19(14-12-17)24-25-27-28(26-24)15-23(30)29-20-9-5-6-10-22(20)31-16-21(29)18-7-3-2-4-8-18/h2-14,21H,15-16H2,1H3/t21-/m1/s1.
What are the key properties of 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 411.47 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 9326427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).