CID 166903781

C30H30Cl2FN3O4 — CID 166903781

IUPAC—
SMILESO=C(O)[C@H]1CC2(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)CC1C2
InChIInChI=1S/C30H30Cl2FN3O4/c31-16-7-8-19-21(11-16)34-27(40)30(19)22(17-5-4-6-20(32)23(17)33)24(35-29(30)9-2-1-3-10-29)25(37)36-28-12-15(13-28)18(14-28)26(38)39/h4-8,11,15,18,22,24,35H,1-3,9-10,12-14H2,(H,34,40)(H,36,37)(H,38,39)/t15?,18-,22-,24+,28?,30+/m0/s1
InChIKeyHHOMVJXPRGVWNU-LULNKIDLSA-N
MW586.49 g/mol
LogP5.15
Rot. Bonds4

About CID 166903781

CID 166903781 (PubChem CID 166903781) has the molecular formula C30H30Cl2FN3O4 and a molecular weight of 586.49 g/mol.

Molecular Properties

Compound NameCID 166903781
PubChem CID166903781
Molecular FormulaC30H30Cl2FN3O4
Molecular Weight586.49 g/mol
Exact Mass585.16
IUPAC Name—
SMILESO=C(O)[C@H]1CC2(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)CC1C2
InChIInChI=1S/C30H30Cl2FN3O4/c31-16-7-8-19-21(11-16)34-27(40)30(19)22(17-5-4-6-20(32)23(17)33)24(35-29(30)9-2-1-3-10-29)25(37)36-28-12-15(13-28)18(14-28)26(38)39/h4-8,11,15,18,22,24,35H,1-3,9-10,12-14H2,(H,34,40)(H,36,37)(H,38,39)/t15?,18-,22-,24+,28?,30+/m0/s1
InChIKeyHHOMVJXPRGVWNU-LULNKIDLSA-N
XLogP5.15
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.49
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 166903781?
The IUPAC name of CID 166903781 (CID 166903781) is not available.
What is the SMILES notation for CID 166903781?
The canonical SMILES for CID 166903781 is O=C(O)[C@H]1CC2(NC(=O)[C@@H]3NC4(CCCCC4)[C@@]4(C(=O)Nc5cc(Cl)ccc54)[C@H]3c3cccc(Cl)c3F)CC1C2.
What is the InChIKey of CID 166903781?
The InChIKey is HHOMVJXPRGVWNU-LULNKIDLSA-N. The full InChI is InChI=1S/C30H30Cl2FN3O4/c31-16-7-8-19-21(11-16)34-27(40)30(19)22(17-5-4-6-20(32)23(17)33)24(35-29(30)9-2-1-3-10-29)25(37)36-28-12-15(13-28)18(14-28)26(38)39/h4-8,11,15,18,22,24,35H,1-3,9-10,12-14H2,(H,34,40)(H,36,37)(H,38,39)/t15?,18-,22-,24+,28?,30+/m0/s1.
What are the key properties of CID 166903781?
CID 166903781 has a molecular weight of 586.49 g/mol, XLogP of 5.15, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166903781 is sourced from PubChem (CID 166903781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).