(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one

C23H20BNO4 — CID 71746934

IUPAC(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
SMILESCOc1ccc2c(c1)O[B-]1(c3ccccc3)OC(=O)[C@H](Cc3ccccc3)[N+]1=C2
InChIInChI=1S/C23H20BNO4/c1-27-20-13-12-18-16-25-21(14-17-8-4-2-5-9-17)23(26)29-24(25,28-22(18)15-20)19-10-6-3-7-11-19/h2-13,15-16,21H,14H2,1H3/t21-,24?/m0/s1
InChIKeyTWEICSSEWRSOMH-XEGCMXMBSA-N
MW385.23 g/mol
LogP2.53
Rot. Bonds4

About (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one

(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one (PubChem CID 71746934) has the molecular formula C23H20BNO4 and a molecular weight of 385.23 g/mol. Its IUPAC name is (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one.

Molecular Properties

Compound Name(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
PubChem CID71746934
Molecular FormulaC23H20BNO4
Molecular Weight385.23 g/mol
Exact Mass385.15
IUPAC Name(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
SMILESCOc1ccc2c(c1)O[B-]1(c3ccccc3)OC(=O)[C@H](Cc3ccccc3)[N+]1=C2
InChIInChI=1S/C23H20BNO4/c1-27-20-13-12-18-16-25-21(14-17-8-4-2-5-9-17)23(26)29-24(25,28-22(18)15-20)19-10-6-3-7-11-19/h2-13,15-16,21H,14H2,1H3/t21-,24?/m0/s1
InChIKeyTWEICSSEWRSOMH-XEGCMXMBSA-N
XLogP2.53
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one with MolForge

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Related Compounds

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CID 54329755
3-benzyl-7-methoxy-2,2-dioxo-1,2λ6-benzoxathiin-4-one
CID 56930675
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
7-methoxy-3-phenyl-4-sulfonylchromen-2-one
CID 88798023
2-benzyl-6-methoxy-4,4-diphenyl-1,3-benzodioxine
CID 56654259
3-(2,4-dichlorophenyl)-12-methoxy-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one
CID 71747105
4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
2-benzyl-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 114708832
6-methoxy-1-benzofuran-3-one
CID 585368
4-benzyl-7-methoxy-2-methyl-1,4-benzothiazin-3-one
CID 126471107
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
(3R,4S)-7-methoxy-3-phenyl-4-(4-phenylmethoxyphenyl)-3,4-dihydrochromen-2-one
CID 134938886

Frequently Asked Questions

What is the IUPAC name of (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
The IUPAC name of (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one (CID 71746934) is (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one.
What is the SMILES notation for (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
The canonical SMILES for (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one is COc1ccc2c(c1)O[B-]1(c3ccccc3)OC(=O)[C@H](Cc3ccccc3)[N+]1=C2.
What is the InChIKey of (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
The InChIKey is TWEICSSEWRSOMH-XEGCMXMBSA-N. The full InChI is InChI=1S/C23H20BNO4/c1-27-20-13-12-18-16-25-21(14-17-8-4-2-5-9-17)23(26)29-24(25,28-22(18)15-20)19-10-6-3-7-11-19/h2-13,15-16,21H,14H2,1H3/t21-,24?/m0/s1.
What are the key properties of (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one?
(6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one has a molecular weight of 385.23 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-benzyl-12-methoxy-3-phenyl-2,4-dioxa-7-azonia-3-boranuidatricyclo[7.4.0.03,7]trideca-1(9),7,10,12-tetraen-5-one is sourced from PubChem (CID 71746934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).