(S,R,S)-MI-1061

C30H26Cl2FN3O4 — CID 71020672

IUPAC—
SMILESO=C(O)c1ccc(NC(=O)[C@H]2NC3(CCCCC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C30H26Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m1/s1
InChIKeyBIDSEXPFIMKDMF-BWQBABIRSA-N
MW582.46 g/mol
LogP6.12
Rot. Bonds4

About (S,R,S)-MI-1061

(S,R,S)-MI-1061 (PubChem CID 71020672) has the molecular formula C30H26Cl2FN3O4 and a molecular weight of 582.46 g/mol.

Molecular Properties

Compound Name(S,R,S)-MI-1061
PubChem CID71020672
Molecular FormulaC30H26Cl2FN3O4
Molecular Weight582.46 g/mol
Exact Mass581.13
IUPAC Name—
SMILESO=C(O)c1ccc(NC(=O)[C@H]2NC3(CCCCC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Cl)c2F)cc1
InChIInChI=1S/C30H26Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m1/s1
InChIKeyBIDSEXPFIMKDMF-BWQBABIRSA-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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Related Compounds

CID 71465717
CID 71465717
CID 71020646
CID 71020646
CID 154010944
CID 154010944
CID 174086964
CID 174086964
CID 176612343
CID 176612343
CID 118458373
CID 118458373
CID 155469360
CID 155469360
CID 71023224
CID 71023224
CID 166903781
CID 166903781
CID 171053366
CID 171053366
CID 166753042
CID 166753042
CID 156861057
CID 156861057

Frequently Asked Questions

What is the IUPAC name of (S,R,S)-MI-1061?
The IUPAC name of (S,R,S)-MI-1061 (CID 71020672) is not available.
What is the SMILES notation for (S,R,S)-MI-1061?
The canonical SMILES for (S,R,S)-MI-1061 is O=C(O)c1ccc(NC(=O)[C@H]2NC3(CCCCC3)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@@H]2c2cccc(Cl)c2F)cc1.
What is the InChIKey of (S,R,S)-MI-1061?
The InChIKey is BIDSEXPFIMKDMF-BWQBABIRSA-N. The full InChI is InChI=1S/C30H26Cl2FN3O4/c31-17-9-12-20-22(15-17)35-28(40)30(20)23(19-5-4-6-21(32)24(19)33)25(36-29(30)13-2-1-3-14-29)26(37)34-18-10-7-16(8-11-18)27(38)39/h4-12,15,23,25,36H,1-3,13-14H2,(H,34,37)(H,35,40)(H,38,39)/t23-,25+,30+/m1/s1.
What are the key properties of (S,R,S)-MI-1061?
(S,R,S)-MI-1061 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 (S,R,S)-MI-1061 is sourced from PubChem (CID 71020672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).