CID 148723931

C20H20BF6N3O3S — CID 148723931

IUPAC—
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc([B])c(S(F)(F)(F)(F)F)cc1N
InChIInChI=1S/C20H20BF6N3O3S/c1-3-32-15-5-10-8-30(20(29)17(10)18(22)19(15)33-4-2)9-14(31)11-6-12(21)16(7-13(11)28)34(23,24,25,26)27/h5-7,29H,3-4,8-9,28H2,1-2H3/b29-20-
InChIKeyMMRGDDMVCJCJAY-BRPDVVIDSA-N
MW507.27 g/mol
LogP4.68
Rot. Bonds8

About CID 148723931

CID 148723931 (PubChem CID 148723931) has the molecular formula C20H20BF6N3O3S and a molecular weight of 507.27 g/mol.

Molecular Properties

Compound NameCID 148723931
PubChem CID148723931
Molecular FormulaC20H20BF6N3O3S
Molecular Weight507.27 g/mol
Exact Mass507.12
IUPAC Name—
SMILES[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc([B])c(S(F)(F)(F)(F)F)cc1N
InChIInChI=1S/C20H20BF6N3O3S/c1-3-32-15-5-10-8-30(20(29)17(10)18(22)19(15)33-4-2)9-14(31)11-6-12(21)16(7-13(11)28)34(23,24,25,26)27/h5-7,29H,3-4,8-9,28H2,1-2H3/b29-20-
InChIKeyMMRGDDMVCJCJAY-BRPDVVIDSA-N
XLogP4.68
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.27
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze CID 148723931 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-(pentafluoro-λ6-sulfanyl)phenyl]acetamide
CID 58137416
2-[4-tert-butyl-2-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetic acid;hydrochloride
CID 67138552
1-(3-tert-butylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67139923
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
CID 25102154
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-6-ethoxyphenoxy]acetic acid;hydrobromide
CID 67138797
1-(7-tert-butyl-2,3-dihydro-1-benzofuran-5-yl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67137295
1-[3-chloro-5-(dimethylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
CID 67138097
4-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenoxy]butanamide
CID 67137341
[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] N,N-dimethylcarbamate;hydrobromide
CID 67137972
5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-1,3,3-tris(methylamino)indol-2-one
CID 174440874
2-[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenoxy]acetonitrile;hydrobromide
CID 67137347
2-[3-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-5-pyrrolidin-1-ylphenoxy]acetic acid
CID 69460707

Frequently Asked Questions

What is the IUPAC name of CID 148723931?
The IUPAC name of CID 148723931 (CID 148723931) is not available.
What is the SMILES notation for CID 148723931?
The canonical SMILES for CID 148723931 is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc([B])c(S(F)(F)(F)(F)F)cc1N.
What is the InChIKey of CID 148723931?
The InChIKey is MMRGDDMVCJCJAY-BRPDVVIDSA-N. The full InChI is InChI=1S/C20H20BF6N3O3S/c1-3-32-15-5-10-8-30(20(29)17(10)18(22)19(15)33-4-2)9-14(31)11-6-12(21)16(7-13(11)28)34(23,24,25,26)27/h5-7,29H,3-4,8-9,28H2,1-2H3/b29-20-.
What are the key properties of CID 148723931?
CID 148723931 has a molecular weight of 507.27 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148723931 is sourced from PubChem (CID 148723931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).