(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one

C30H41F3N2O7 — CID 22860275

IUPAC(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
SMILESCOCCOCO[C@H]1[C@H](OCOCCOC)[C@H](Cc2ccccc2)N(CCC(F)(F)F)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C30H41F3N2O7/c1-37-15-17-39-21-41-27-25(19-23-9-5-3-6-10-23)34-29(36)35(14-13-30(31,32)33)26(20-24-11-7-4-8-12-24)28(27)42-22-40-18-16-38-2/h3-12,25-28H,13-22H2,1-2H3,(H,34,36)/t25-,26-,27+,28+/m0/s1
InChIKeyGGHAWQHOULRROM-YVHASNINSA-N
MW598.66 g/mol
LogP4.20
Rot. Bonds18

About (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one

(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one (PubChem CID 22860275) has the molecular formula C30H41F3N2O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
PubChem CID22860275
Molecular FormulaC30H41F3N2O7
Molecular Weight598.66 g/mol
Exact Mass598.29
IUPAC Name(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one
SMILESCOCCOCO[C@H]1[C@H](OCOCCOC)[C@H](Cc2ccccc2)N(CCC(F)(F)F)C(=O)N[C@H]1Cc1ccccc1
InChIInChI=1S/C30H41F3N2O7/c1-37-15-17-39-21-41-27-25(19-23-9-5-3-6-10-23)34-29(36)35(14-13-30(31,32)33)26(20-24-11-7-4-8-12-24)28(27)42-22-40-18-16-38-2/h3-12,25-28H,13-22H2,1-2H3,(H,34,36)/t25-,26-,27+,28+/m0/s1
InChIKeyGGHAWQHOULRROM-YVHASNINSA-N
XLogP4.20
TPSA87.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.66
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one?
The IUPAC name of (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one (CID 22860275) is (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one.
What is the SMILES notation for (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one?
The canonical SMILES for (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one is COCCOCO[C@H]1[C@H](OCOCCOC)[C@H](Cc2ccccc2)N(CCC(F)(F)F)C(=O)N[C@H]1Cc1ccccc1.
What is the InChIKey of (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one?
The InChIKey is GGHAWQHOULRROM-YVHASNINSA-N. The full InChI is InChI=1S/C30H41F3N2O7/c1-37-15-17-39-21-41-27-25(19-23-9-5-3-6-10-23)34-29(36)35(14-13-30(31,32)33)26(20-24-11-7-4-8-12-24)28(27)42-22-40-18-16-38-2/h3-12,25-28H,13-22H2,1-2H3,(H,34,36)/t25-,26-,27+,28+/m0/s1.
What are the key properties of (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one?
(4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one has a molecular weight of 598.66 g/mol, XLogP of 4.20, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R,7S)-4,7-dibenzyl-5,6-bis(2-methoxyethoxymethoxy)-1-(3,3,3-trifluoropropyl)-1,3-diazepan-2-one is sourced from PubChem (CID 22860275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).