N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide

C33H39FN2O6Si — CID 23957596

IUPACN-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide
SMILESCO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N(CCO)Cc2ccccc2)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C33H39FN2O6Si/c1-22-32(40-2)25-18-24(36-26-12-8-9-13-28(26)41-21-31(36)39)14-15-27(25)42-33(22)29(43(3,4)34)19-30(38)35(16-17-37)20-23-10-6-5-7-11-23/h5-15,18,22,29,32-33,37H,16-17,19-21H2,1-4H3/t22-,29?,32-,33-/m0/s1
InChIKeyPGRCWOIJGQLGEQ-MCOWRQMBSA-N
MW606.77 g/mol
LogP5.78
Rot. Bonds10

About N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide

N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide (PubChem CID 23957596) has the molecular formula C33H39FN2O6Si and a molecular weight of 606.77 g/mol. Its IUPAC name is N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide
PubChem CID23957596
Molecular FormulaC33H39FN2O6Si
Molecular Weight606.77 g/mol
Exact Mass606.26
IUPAC NameN-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide
SMILESCO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N(CCO)Cc2ccccc2)[Si](C)(C)F)[C@H]1C
InChIInChI=1S/C33H39FN2O6Si/c1-22-32(40-2)25-18-24(36-26-12-8-9-13-28(26)41-21-31(36)39)14-15-27(25)42-33(22)29(43(3,4)34)19-30(38)35(16-17-37)20-23-10-6-5-7-11-23/h5-15,18,22,29,32-33,37H,16-17,19-21H2,1-4H3/t22-,29?,32-,33-/m0/s1
InChIKeyPGRCWOIJGQLGEQ-MCOWRQMBSA-N
XLogP5.78
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide?
The IUPAC name of N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide (CID 23957596) is N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide.
What is the SMILES notation for N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide?
The canonical SMILES for N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide is CO[C@@H]1c2cc(N3C(=O)COc4ccccc43)ccc2O[C@H](C(CC(=O)N(CCO)Cc2ccccc2)[Si](C)(C)F)[C@H]1C.
What is the InChIKey of N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide?
The InChIKey is PGRCWOIJGQLGEQ-MCOWRQMBSA-N. The full InChI is InChI=1S/C33H39FN2O6Si/c1-22-32(40-2)25-18-24(36-26-12-8-9-13-28(26)41-21-31(36)39)14-15-27(25)42-33(22)29(43(3,4)34)19-30(38)35(16-17-37)20-23-10-6-5-7-11-23/h5-15,18,22,29,32-33,37H,16-17,19-21H2,1-4H3/t22-,29?,32-,33-/m0/s1.
What are the key properties of N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide?
N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide has a molecular weight of 606.77 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[fluoro(dimethyl)silyl]-N-(2-hydroxyethyl)-3-[(2S,3S,4S)-4-methoxy-3-methyl-6-(3-oxo-1,4-benzoxazin-4-yl)-3,4-dihydro-2H-chromen-2-yl]propanamide is sourced from PubChem (CID 23957596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).