[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

C18H15N5O4 — CID 16581622

IUPAC[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(-n3cnnn3)cc2)C1=O
InChIInChI=1S/C18H15N5O4/c1-12-18(25)22(15-4-2-3-5-16(15)26-12)10-17(24)27-14-8-6-13(7-9-14)23-11-19-20-21-23/h2-9,11-12H,10H2,1H3
InChIKeyMKAURWMQCHSFLO-UHFFFAOYSA-N
MW365.35 g/mol
LogP1.38
Rot. Bonds4

About [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate

[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (PubChem CID 16581622) has the molecular formula C18H15N5O4 and a molecular weight of 365.35 g/mol. Its IUPAC name is [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.

Molecular Properties

Compound Name[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
PubChem CID16581622
Molecular FormulaC18H15N5O4
Molecular Weight365.35 g/mol
Exact Mass365.11
IUPAC Name[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
SMILESCC1Oc2ccccc2N(CC(=O)Oc2ccc(-n3cnnn3)cc2)C1=O
InChIInChI=1S/C18H15N5O4/c1-12-18(25)22(15-4-2-3-5-16(15)26-12)10-17(24)27-14-8-6-13(7-9-14)23-11-19-20-21-23/h2-9,11-12H,10H2,1H3
InChIKeyMKAURWMQCHSFLO-UHFFFAOYSA-N
XLogP1.38
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 16581507
[4-(4-cyanophenyl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 24585782
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
(4-phenylmethoxyphenyl) 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 16572660
2-methyl-4-[2-(4-methylphenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3227578
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
(4-benzoylphenyl) 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 9095434
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 17449384
[4-(tetrazol-1-yl)phenyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 55341048
[4-(tetrazol-1-yl)phenyl] 2,2-diphenylacetate
CID 4815617

Frequently Asked Questions

What is the IUPAC name of [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The IUPAC name of [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate (CID 16581622) is [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate.
What is the SMILES notation for [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The canonical SMILES for [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is CC1Oc2ccccc2N(CC(=O)Oc2ccc(-n3cnnn3)cc2)C1=O.
What is the InChIKey of [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
The InChIKey is MKAURWMQCHSFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4/c1-12-18(25)22(15-4-2-3-5-16(15)26-12)10-17(24)27-14-8-6-13(7-9-14)23-11-19-20-21-23/h2-9,11-12H,10H2,1H3.
What are the key properties of [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate?
[4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate has a molecular weight of 365.35 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(tetrazol-1-yl)phenyl] 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetate is sourced from PubChem (CID 16581622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).