4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one

C21H28N2O4S — CID 134786635

IUPAC4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
SMILESCOCCN1Cc2sccc2N(C[C@@H](O)COCc2ccccc2)CCC1=O
InChIInChI=1S/C21H28N2O4S/c1-26-11-10-23-14-20-19(8-12-28-20)22(9-7-21(23)25)13-18(24)16-27-15-17-5-3-2-4-6-17/h2-6,8,12,18,24H,7,9-11,13-16H2,1H3/t18-/m1/s1
InChIKeyRPVYTYWPBPFIRD-GOSISDBHSA-N
MW404.53 g/mol
LogP2.51
Rot. Bonds9

About 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one

4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one (PubChem CID 134786635) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
PubChem CID134786635
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
SMILESCOCCN1Cc2sccc2N(C[C@@H](O)COCc2ccccc2)CCC1=O
InChIInChI=1S/C21H28N2O4S/c1-26-11-10-23-14-20-19(8-12-28-20)22(9-7-21(23)25)13-18(24)16-27-15-17-5-3-2-4-6-17/h2-6,8,12,18,24H,7,9-11,13-16H2,1H3/t18-/m1/s1
InChIKeyRPVYTYWPBPFIRD-GOSISDBHSA-N
XLogP2.51
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one with MolForge

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Related Compounds

1-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-(2-methoxyethyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70655995
8-benzyl-4-(3,3,3-trifluoro-2-hydroxypropyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one
CID 134786396
1-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-methoxy-7-prop-2-enoxy-5-prop-2-enyl-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 134786327
1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylmethoxypropan-2-ol
CID 3804893
1-(2-methoxyethoxy)-3-(4-methyl-2,3-dihydroquinoxalin-1-yl)propan-2-ol
CID 106992074
1-[(2S)-2-hydroxy-3-phenylmethoxypropyl]piperidin-4-one
CID 95357977
1-[2-hydroxy-3-(2-methoxyethoxy)propyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 106990763
(2S)-1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 740501
1-phenylmethoxy-3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-2-ol
CID 136562043
1-phenylmethoxy-3-piperidin-1-ylpropan-2-ol
CID 2769742
1-phenylmethoxy-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53346846
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86912362

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
The IUPAC name of 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one (CID 134786635) is 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one is COCCN1Cc2sccc2N(C[C@@H](O)COCc2ccccc2)CCC1=O.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
The InChIKey is RPVYTYWPBPFIRD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-26-11-10-23-14-20-19(8-12-28-20)22(9-7-21(23)25)13-18(24)16-27-15-17-5-3-2-4-6-17/h2-6,8,12,18,24H,7,9-11,13-16H2,1H3/t18-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one?
4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one has a molecular weight of 404.53 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-8-(2-methoxyethyl)-6,9-dihydro-5H-thieno[3,2-b][1,5]diazocin-7-one is sourced from PubChem (CID 134786635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).