CID 71020670

C30H26Cl2FN3O4 — CID 71020670

IUPAC—
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c1
InChIInChI=1S/C30H26Cl2FN3O4/c31-17-10-11-20-22(15-17)35-28(40)30(20)23(19-8-5-9-21(32)24(19)33)25(36-29(30)12-2-1-3-13-29)26(37)34-18-7-4-6-16(14-18)27(38)39/h4-11,14-15,23,25,36H,1-3,12-13H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1
InChIKeyOBRQIAOWJAIPGR-LOLKONATSA-N
MW582.46 g/mol
LogP6.12
Rot. Bonds4

About CID 71020670

CID 71020670 (PubChem CID 71020670) has the molecular formula C30H26Cl2FN3O4 and a molecular weight of 582.46 g/mol.

Molecular Properties

Compound NameCID 71020670
PubChem CID71020670
Molecular FormulaC30H26Cl2FN3O4
Molecular Weight582.46 g/mol
Exact Mass581.13
IUPAC Name—
SMILESO=C(O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c1
InChIInChI=1S/C30H26Cl2FN3O4/c31-17-10-11-20-22(15-17)35-28(40)30(20)23(19-8-5-9-21(32)24(19)33)25(36-29(30)12-2-1-3-13-29)26(37)34-18-7-4-6-16(14-18)27(38)39/h4-11,14-15,23,25,36H,1-3,12-13H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1
InChIKeyOBRQIAOWJAIPGR-LOLKONATSA-N
XLogP6.12
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.46
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 71020670?
The IUPAC name of CID 71020670 (CID 71020670) is not available.
What is the SMILES notation for CID 71020670?
The canonical SMILES for CID 71020670 is O=C(O)c1cccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)c1.
What is the InChIKey of CID 71020670?
The InChIKey is OBRQIAOWJAIPGR-LOLKONATSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4/c31-17-10-11-20-22(15-17)35-28(40)30(20)23(19-8-5-9-21(32)24(19)33)25(36-29(30)12-2-1-3-13-29)26(37)34-18-7-4-6-16(14-18)27(38)39/h4-11,14-15,23,25,36H,1-3,12-13H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m0/s1.
What are the key properties of CID 71020670?
CID 71020670 has a molecular weight of 582.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71020670 is sourced from PubChem (CID 71020670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).