methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate

C22H19NO4 — CID 135037930

IUPACmethyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3C=C[C@@]1(O3)N(Cc1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C22H19NO4/c1-26-20(25)21-13-16-11-12-22(21,27-16)23(14-15-7-3-2-4-8-15)19(24)17-9-5-6-10-18(17)21/h2-12,16H,13-14H2,1H3/t16-,21+,22-/m0/s1
InChIKeyIYSNPWMVSKZHTC-USCONSEESA-N
MW361.40 g/mol
LogP2.81
Rot. Bonds3

About methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate

methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate (PubChem CID 135037930) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate
PubChem CID135037930
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namemethyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate
SMILESCOC(=O)[C@]12C[C@@H]3C=C[C@@]1(O3)N(Cc1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C22H19NO4/c1-26-20(25)21-13-16-11-12-22(21,27-16)23(14-15-7-3-2-4-8-15)19(24)17-9-5-6-10-18(17)21/h2-12,16H,13-14H2,1H3/t16-,21+,22-/m0/s1
InChIKeyIYSNPWMVSKZHTC-USCONSEESA-N
XLogP2.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate?
The IUPAC name of methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate (CID 135037930) is methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate.
What is the SMILES notation for methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate?
The canonical SMILES for methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate is COC(=O)[C@]12C[C@@H]3C=C[C@@]1(O3)N(Cc1ccccc1)C(=O)c1ccccc12.
What is the InChIKey of methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate?
The InChIKey is IYSNPWMVSKZHTC-USCONSEESA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-20(25)21-13-16-11-12-22(21,27-16)23(14-15-7-3-2-4-8-15)19(24)17-9-5-6-10-18(17)21/h2-12,16H,13-14H2,1H3/t16-,21+,22-/m0/s1.
What are the key properties of methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate?
methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate has a molecular weight of 361.40 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10S,12R)-2-benzyl-3-oxo-15-oxa-2-azatetracyclo[10.2.1.01,10.04,9]pentadeca-4,6,8,13-tetraene-10-carboxylate is sourced from PubChem (CID 135037930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).