CID 88931286

C30H35Cl2FN4O4 — CID 88931286

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C30H35Cl2FN4O4/c1-28(2)10-12-29(13-11-28)30(19-8-9-21(32)35-25(19)36-27(30)40)22(18-4-3-5-20(31)23(18)33)24(37-29)26(39)34-16-6-7-17(14-38)41-15-16/h3-5,8-9,16-17,22,24,37-38H,6-7,10-15H2,1-2H3,(H,34,39)(H,35,36,40)/t16-,17+,22+,24-,30-/m1/s1
InChIKeyZCGQINMTMPOFLU-RPGKGCNOSA-N
MW605.54 g/mol
LogP4.47
Rot. Bonds4

About CID 88931286

CID 88931286 (PubChem CID 88931286) has the molecular formula C30H35Cl2FN4O4 and a molecular weight of 605.54 g/mol.

Molecular Properties

Compound NameCID 88931286
PubChem CID88931286
Molecular FormulaC30H35Cl2FN4O4
Molecular Weight605.54 g/mol
Exact Mass604.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21
InChIInChI=1S/C30H35Cl2FN4O4/c1-28(2)10-12-29(13-11-28)30(19-8-9-21(32)35-25(19)36-27(30)40)22(18-4-3-5-20(31)23(18)33)24(37-29)26(39)34-16-6-7-17(14-38)41-15-16/h3-5,8-9,16-17,22,24,37-38H,6-7,10-15H2,1-2H3,(H,34,39)(H,35,36,40)/t16-,17+,22+,24-,30-/m1/s1
InChIKeyZCGQINMTMPOFLU-RPGKGCNOSA-N
XLogP4.47
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.54
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze CID 88931286 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

CID 89051482
CID 89051482
CID 159757436
CID 159757436
CID 157386893
CID 157386893
CID 159561133
CID 159561133
CID 174001119
CID 174001119
CID 89051558
CID 89051558
CID 159757435
CID 159757435
CID 171053366
CID 171053366
CID 89051519
CID 89051519
(2'R,3'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-(4-hydroxycyclohexyl)-5',5'-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 71465785
CID 88931753
CID 88931753
Milademetan HCl
CID 89051342

Frequently Asked Questions

What is the IUPAC name of CID 88931286?
The IUPAC name of CID 88931286 (CID 88931286) is not available.
What is the SMILES notation for CID 88931286?
The canonical SMILES for CID 88931286 is CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](CO)OC1)[C@H](c1cccc(Cl)c1F)[C@]21C(=O)Nc2nc(Cl)ccc21.
What is the InChIKey of CID 88931286?
The InChIKey is ZCGQINMTMPOFLU-RPGKGCNOSA-N. The full InChI is InChI=1S/C30H35Cl2FN4O4/c1-28(2)10-12-29(13-11-28)30(19-8-9-21(32)35-25(19)36-27(30)40)22(18-4-3-5-20(31)23(18)33)24(37-29)26(39)34-16-6-7-17(14-38)41-15-16/h3-5,8-9,16-17,22,24,37-38H,6-7,10-15H2,1-2H3,(H,34,39)(H,35,36,40)/t16-,17+,22+,24-,30-/m1/s1.
What are the key properties of CID 88931286?
CID 88931286 has a molecular weight of 605.54 g/mol, XLogP of 4.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88931286 is sourced from PubChem (CID 88931286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).