(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane

C21H22BN3O3S — CID 167559034

IUPAC(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
SMILESCC1=Nc2cc([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)ccc2B(O)O1.S
InChIInChI=1S/C21H20BN3O3.H2S/c1-13-25-20-10-16(4-5-19(20)22(27)28-13)18(11-23)21(26)9-14-2-3-17-12-24-7-6-15(17)8-14;/h2-8,10,12,18,27H,9,11,23H2,1H3;1H2/t18-;/m1./s1
InChIKeyDJZABIOYTMYVJP-GMUIIQOCSA-N
MW407.30 g/mol
LogP1.97
Rot. Bonds5

About (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane

(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane (PubChem CID 167559034) has the molecular formula C21H22BN3O3S and a molecular weight of 407.30 g/mol. Its IUPAC name is (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane.

Molecular Properties

Compound Name(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
PubChem CID167559034
Molecular FormulaC21H22BN3O3S
Molecular Weight407.30 g/mol
Exact Mass407.15
IUPAC Name(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
SMILESCC1=Nc2cc([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)ccc2B(O)O1.S
InChIInChI=1S/C21H20BN3O3.H2S/c1-13-25-20-10-16(4-5-19(20)22(27)28-13)18(11-23)21(26)9-14-2-3-17-12-24-7-6-15(17)8-14;/h2-8,10,12,18,27H,9,11,23H2,1H3;1H2/t18-;/m1./s1
InChIKeyDJZABIOYTMYVJP-GMUIIQOCSA-N
XLogP1.97
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
The IUPAC name of (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane (CID 167559034) is (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane.
What is the SMILES notation for (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
The canonical SMILES for (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane is CC1=Nc2cc([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)ccc2B(O)O1.S.
What is the InChIKey of (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
The InChIKey is DJZABIOYTMYVJP-GMUIIQOCSA-N. The full InChI is InChI=1S/C21H20BN3O3.H2S/c1-13-25-20-10-16(4-5-19(20)22(27)28-13)18(11-23)21(26)9-14-2-3-17-12-24-7-6-15(17)8-14;/h2-8,10,12,18,27H,9,11,23H2,1H3;1H2/t18-;/m1./s1.
What are the key properties of (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane has a molecular weight of 407.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane is sourced from PubChem (CID 167559034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).