N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide

C16H24FN3O5S — CID 135182684

IUPACN-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)COCO1
InChIInChI=1S/C16H24FN3O5S/c1-26(21,22)18-9-14-10-20(11-24-12-25-14)13-2-3-16(15(17)8-13)19-4-6-23-7-5-19/h2-3,8,14,18H,4-7,9-12H2,1H3/t14-/m0/s1
InChIKeyYAIBEVGYQSHTOC-AWEZNQCLSA-N
MW389.45 g/mol
LogP0.35
Rot. Bonds5

About N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide

N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide (PubChem CID 135182684) has the molecular formula C16H24FN3O5S and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide
PubChem CID135182684
Molecular FormulaC16H24FN3O5S
Molecular Weight389.45 g/mol
Exact Mass389.14
IUPAC NameN-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)COCO1
InChIInChI=1S/C16H24FN3O5S/c1-26(21,22)18-9-14-10-20(11-24-12-25-14)13-2-3-16(15(17)8-13)19-4-6-23-7-5-19/h2-3,8,14,18H,4-7,9-12H2,1H3/t14-/m0/s1
InChIKeyYAIBEVGYQSHTOC-AWEZNQCLSA-N
XLogP0.35
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide (CID 135182684) is N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)COCO1.
What is the InChIKey of N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide?
The InChIKey is YAIBEVGYQSHTOC-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24FN3O5S/c1-26(21,22)18-9-14-10-20(11-24-12-25-14)13-2-3-16(15(17)8-13)19-4-6-23-7-5-19/h2-3,8,14,18H,4-7,9-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide?
N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide has a molecular weight of 389.45 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R)-5-(3-fluoro-4-morpholin-4-ylphenyl)-1,3,5-dioxazepan-7-yl]methyl]methanesulfonamide is sourced from PubChem (CID 135182684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).