CID 102143970

C30H30F2N2O8 — CID 102143970

IUPAC—
SMILESCCOC(=O)C1C(C(=O)OC(C)(C)C)C(C(=O)OCC)C2(C(=O)Nc3ccc(F)cc32)C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C30H30F2N2O8/c1-6-40-24(36)21-20(23(35)42-28(3,4)5)22(25(37)41-7-2)30(17-13-15(32)9-11-19(17)34-27(30)39)29(21)16-12-14(31)8-10-18(16)33-26(29)38/h8-13,20-22H,6-7H2,1-5H3,(H,33,38)(H,34,39)
InChIKeyXHERWCAEDLPFDI-UHFFFAOYSA-N
MW584.57 g/mol
LogP3.37
Rot. Bonds5

About CID 102143970

CID 102143970 (PubChem CID 102143970) has the molecular formula C30H30F2N2O8 and a molecular weight of 584.57 g/mol.

Molecular Properties

Compound NameCID 102143970
PubChem CID102143970
Molecular FormulaC30H30F2N2O8
Molecular Weight584.57 g/mol
Exact Mass584.20
IUPAC Name—
SMILESCCOC(=O)C1C(C(=O)OC(C)(C)C)C(C(=O)OCC)C2(C(=O)Nc3ccc(F)cc32)C12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C30H30F2N2O8/c1-6-40-24(36)21-20(23(35)42-28(3,4)5)22(25(37)41-7-2)30(17-13-15(32)9-11-19(17)34-27(30)39)29(21)16-12-14(31)8-10-18(16)33-26(29)38/h8-13,20-22H,6-7H2,1-5H3,(H,33,38)(H,34,39)
InChIKeyXHERWCAEDLPFDI-UHFFFAOYSA-N
XLogP3.37
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.57
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze CID 102143970 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

diethyl (1'S,2'S)-5-bromo-2-oxospiro[1H-indole-3,3'-cyclopropane]-1',2'-dicarboxylate
CID 122193082
tert-butyl 2-(5-fluoro-2,2',5'-trioxospiro[1H-indole-3,3'-pyrrolidine]-1'-yl)acetate
CID 24829238
ethyl 3-(4-cyanophenyl)-5'-fluoro-2'-oxo-2-phenylspiro[1,2-oxazolidine-5,3'-1H-indole]-4-carboxylate
CID 90667837
tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate
CID 130187304
ethyl (3S)-6'-amino-5'-cyano-5-fluoro-2'-methyl-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 684196
(3R)-5-fluoro-3-hydroxy-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-indol-2-one
CID 1425817
(3R)-3-(3,3-dimethoxy-2-oxopropyl)-5-fluoro-3-hydroxy-1H-indol-2-one
CID 102435621
2,4,4-trimethylpentan-2-yl 5-fluoro-2-oxospiro[1H-indole-3,3'-azetidine]-1'-carboxylate
CID 166653334
5-fluoro-2',3'-dimethylspiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58482281
ethyl 2-oxo-5-(trifluoromethoxy)spiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 71200919
ethyl 6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
CID 5125055
ethyl (4S)-6-fluoro-2,4-bis(trifluoromethyl)-1H-quinazoline-4-carboxylate
CID 7358604

Frequently Asked Questions

What is the IUPAC name of CID 102143970?
The IUPAC name of CID 102143970 (CID 102143970) is not available.
What is the SMILES notation for CID 102143970?
The canonical SMILES for CID 102143970 is CCOC(=O)C1C(C(=O)OC(C)(C)C)C(C(=O)OCC)C2(C(=O)Nc3ccc(F)cc32)C12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of CID 102143970?
The InChIKey is XHERWCAEDLPFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O8/c1-6-40-24(36)21-20(23(35)42-28(3,4)5)22(25(37)41-7-2)30(17-13-15(32)9-11-19(17)34-27(30)39)29(21)16-12-14(31)8-10-18(16)33-26(29)38/h8-13,20-22H,6-7H2,1-5H3,(H,33,38)(H,34,39).
What are the key properties of CID 102143970?
CID 102143970 has a molecular weight of 584.57 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102143970 is sourced from PubChem (CID 102143970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).