CID 134805913

C18H25FN2O4S — CID 134805913

IUPAC—
SMILESCC(C)[S+](=O)([O-])N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1
InChIInChI=1S/C18H25FN2O4S/c1-13(2)26(23,24)21-8-7-17-15(12-21)18(22)20(9-10-25-17)11-14-5-3-4-6-16(14)19/h3-6,13,15,17H,7-12H2,1-2H3
InChIKeyJXZQVISUJWRQOR-UHFFFAOYSA-N
MW384.47 g/mol
LogP1.83
Rot. Bonds4

About CID 134805913

CID 134805913 (PubChem CID 134805913) has the molecular formula C18H25FN2O4S and a molecular weight of 384.47 g/mol.

Molecular Properties

Compound NameCID 134805913
PubChem CID134805913
Molecular FormulaC18H25FN2O4S
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name—
SMILESCC(C)[S+](=O)([O-])N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1
InChIInChI=1S/C18H25FN2O4S/c1-13(2)26(23,24)21-8-7-17-15(12-21)18(22)20(9-10-25-17)11-14-5-3-4-6-16(14)19/h3-6,13,15,17H,7-12H2,1-2H3
InChIKeyJXZQVISUJWRQOR-UHFFFAOYSA-N
XLogP1.83
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134807198
CID 134806220
CID 134806220
4-[(2-fluorophenyl)methyl]-7-(3-phenylpropanoyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134806535
7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134808263
CID 134808971
CID 134808971
CID 134810603
CID 134810603
(5aS,9aS)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 125249774
N-[(2-fluorophenyl)methyl]-N-methyl-1-propylsulfonylpiperidine-3-carboxamide
CID 55682837
(5aR,9aR)-4-[(3-fluorophenyl)methyl]-8-methylsulfonyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419387
(3R)-1-ethylsulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100117856
N-[(2-fluorophenyl)methyl]-1-(2-methoxyethylsulfonyl)piperidine-3-carboxamide
CID 110335847
N-[(4-fluorophenyl)methyl]-1-(2-methoxyethylsulfonyl)piperidine-3-carboxamide
CID 110335848

Frequently Asked Questions

What is the IUPAC name of CID 134805913?
The IUPAC name of CID 134805913 (CID 134805913) is not available.
What is the SMILES notation for CID 134805913?
The canonical SMILES for CID 134805913 is CC(C)[S+](=O)([O-])N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1.
What is the InChIKey of CID 134805913?
The InChIKey is JXZQVISUJWRQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4S/c1-13(2)26(23,24)21-8-7-17-15(12-21)18(22)20(9-10-25-17)11-14-5-3-4-6-16(14)19/h3-6,13,15,17H,7-12H2,1-2H3.
What are the key properties of CID 134805913?
CID 134805913 has a molecular weight of 384.47 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805913 is sourced from PubChem (CID 134805913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).