(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one

C21H23N3O3 — CID 102070373

IUPAC(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one
SMILESCC(C)C[C@H](N=[N+]=[N-])[C@@H]1Cc2cccc(OCc3ccccc3)c2C(=O)O1
InChIInChI=1S/C21H23N3O3/c1-14(2)11-17(23-24-22)19-12-16-9-6-10-18(20(16)21(25)27-19)26-13-15-7-4-3-5-8-15/h3-10,14,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyBOICTNZNRORIPJ-HKUYNNGSSA-N
MW365.43 g/mol
LogP5.07
Rot. Bonds7

About (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one

(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one (PubChem CID 102070373) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one
PubChem CID102070373
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one
SMILESCC(C)C[C@H](N=[N+]=[N-])[C@@H]1Cc2cccc(OCc3ccccc3)c2C(=O)O1
InChIInChI=1S/C21H23N3O3/c1-14(2)11-17(23-24-22)19-12-16-9-6-10-18(20(16)21(25)27-19)26-13-15-7-4-3-5-8-15/h3-10,14,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyBOICTNZNRORIPJ-HKUYNNGSSA-N
XLogP5.07
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-butyl-7-phenylmethoxy-3H-2-benzofuran-1-one
CID 71377904
[1-(8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl)-3-methylbutyl]azanium chloride
CID 85361826
8-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)-3,4-dihydroisochromen-1-one
CID 11047051
(3R,4R,5R)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71485794
(3S,4R,5S)-5-[(1S)-1-azido-2-phenylmethoxyethyl]-3-hydroxy-4-phenylmethoxyoxolan-2-one
CID 71486201
6-methoxy-7-phenylmethoxy-2-propan-2-yl-2,3-dihydrochromen-4-one
CID 156760249
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
3,3-dimethyl-7-phenylmethoxy-2-benzofuran-1-one
CID 15261919
4-(1-azidoethyl)-1-methoxy-2-phenylmethoxybenzene
CID 42625428
3-butylidene-7-phenylmethoxy-2-benzofuran-1-one
CID 71377902
(1S,11S,13R,15R)-7-(methoxymethoxy)-15-phenylmethoxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
CID 11775334
(2S,3S,4R,5S,6S)-6-[(1S)-1-azidoethyl]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 16748968

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one?
The IUPAC name of (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one (CID 102070373) is (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one is CC(C)C[C@H](N=[N+]=[N-])[C@@H]1Cc2cccc(OCc3ccccc3)c2C(=O)O1.
What is the InChIKey of (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one?
The InChIKey is BOICTNZNRORIPJ-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14(2)11-17(23-24-22)19-12-16-9-6-10-18(20(16)21(25)27-19)26-13-15-7-4-3-5-8-15/h3-10,14,17,19H,11-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one?
(3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one has a molecular weight of 365.43 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-azido-3-methylbutyl]-8-phenylmethoxy-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 102070373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).