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

C24H21N5O3 — CID 40919493

IUPAC2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1cccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)n2)c1
InChIInChI=1S/C24H21N5O3/c1-31-19-11-7-10-18(14-19)24-25-27-28(26-24)15-23(30)29-20-12-5-6-13-22(20)32-16-21(29)17-8-3-2-4-9-17/h2-14,21H,15-16H2,1H3/t21-/m0/s1
InChIKeyPUIHHEJUNHPEPO-NRFANRHFSA-N
MW427.46 g/mol
LogP3.52
Rot. Bonds5

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

2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 40919493) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID40919493
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCOc1cccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)n2)c1
InChIInChI=1S/C24H21N5O3/c1-31-19-11-7-10-18(14-19)24-25-27-28(26-24)15-23(30)29-20-12-5-6-13-22(20)32-16-21(29)17-8-3-2-4-9-17/h2-14,21H,15-16H2,1H3/t21-/m0/s1
InChIKeyPUIHHEJUNHPEPO-NRFANRHFSA-N
XLogP3.52
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-methyl-N-phenylacetamide
CID 26676736
2-[(4-methoxyphenyl)methyl-methylamino]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9347873
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 41176677
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[5-(3-methoxyphenyl)tetrazol-2-yl]ethanone
CID 17494005
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40891279
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 36657784
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 41157391
3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]-1,2,3-benzotriazin-4-one
CID 8025147
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-N-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]acetamide
CID 46978123
N-(3,4-dihydro-2H-chromen-6-ylmethyl)-2-[5-(3-methoxyphenyl)tetrazol-2-yl]acetamide
CID 46970444
2-(8-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 69448868

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 40919493) is 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is COc1cccc(-c2nnn(CC(=O)N3c4ccccc4OC[C@H]3c3ccccc3)n2)c1.
What is the InChIKey of 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is PUIHHEJUNHPEPO-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-31-19-11-7-10-18(14-19)24-25-27-28(26-24)15-23(30)29-20-12-5-6-13-22(20)32-16-21(29)17-8-3-2-4-9-17/h2-14,21H,15-16H2,1H3/t21-/m0/s1.
What are the key properties of 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 427.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxyphenyl)tetrazol-2-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 40919493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).