(3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

C20H19FN4O3S — CID 155175480

IUPAC(3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)[C@@H](NC(O)c2nc(F)c(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C20H19FN4O3S/c1-25-17-14(8-5-9-22-17)28-11-13(20(25)27)23-18(26)19-24-16(21)15(29-19)10-12-6-3-2-4-7-12/h2-9,13,18,23,26H,10-11H2,1H3/t13-,18?/m0/s1
InChIKeyKLDDKMHZKUHGSK-FVRDMJKUSA-N
MW414.46 g/mol
LogP2.27
Rot. Bonds5

About (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one

(3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (PubChem CID 155175480) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
PubChem CID155175480
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name(3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one
SMILESCN1C(=O)[C@@H](NC(O)c2nc(F)c(Cc3ccccc3)s2)COc2cccnc21
InChIInChI=1S/C20H19FN4O3S/c1-25-17-14(8-5-9-22-17)28-11-13(20(25)27)23-18(26)19-24-16(21)15(29-19)10-12-6-3-2-4-7-12/h2-9,13,18,23,26H,10-11H2,1H3/t13-,18?/m0/s1
InChIKeyKLDDKMHZKUHGSK-FVRDMJKUSA-N
XLogP2.27
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The IUPAC name of (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one (CID 155175480) is (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one.
What is the SMILES notation for (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The canonical SMILES for (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is CN1C(=O)[C@@H](NC(O)c2nc(F)c(Cc3ccccc3)s2)COc2cccnc21.
What is the InChIKey of (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
The InChIKey is KLDDKMHZKUHGSK-FVRDMJKUSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-25-17-14(8-5-9-22-17)28-11-13(20(25)27)23-18(26)19-24-16(21)15(29-19)10-12-6-3-2-4-7-12/h2-9,13,18,23,26H,10-11H2,1H3/t13-,18?/m0/s1.
What are the key properties of (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one?
(3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one has a molecular weight of 414.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(5-benzyl-4-fluoro-1,3-thiazol-2-yl)-hydroxymethyl]amino]-5-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazepin-4-one is sourced from PubChem (CID 155175480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).