(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione

C26H43F2N5O5 — CID 146116897

IUPAC(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
SMILESO=C1C[C@@H]2CCNC[C@@H]2CCNC(=O)[C@H]2C[C@H](CN2C2CCC(F)(F)CC2)NC(=O)COCCOCCN1
InChIInChI=1S/C26H43F2N5O5/c27-26(28)5-1-21(2-6-26)33-16-20-14-22(33)25(36)31-8-4-19-15-29-7-3-18(19)13-23(34)30-9-10-37-11-12-38-17-24(35)32-20/h18-22,29H,1-17H2,(H,30,34)(H,31,36)(H,32,35)/t18-,19-,20+,22+/m0/s1
InChIKeyWGRWBYZATMJARZ-ITTUMRLJSA-N
MW543.66 g/mol
LogP0.41
Rot. Bonds1

About (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione

(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione (PubChem CID 146116897) has the molecular formula C26H43F2N5O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione.

Molecular Properties

Compound Name(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
PubChem CID146116897
Molecular FormulaC26H43F2N5O5
Molecular Weight543.66 g/mol
Exact Mass543.32
IUPAC Name(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
SMILESO=C1C[C@@H]2CCNC[C@@H]2CCNC(=O)[C@H]2C[C@H](CN2C2CCC(F)(F)CC2)NC(=O)COCCOCCN1
InChIInChI=1S/C26H43F2N5O5/c27-26(28)5-1-21(2-6-26)33-16-20-14-22(33)25(36)31-8-4-19-15-29-7-3-18(19)13-23(34)30-9-10-37-11-12-38-17-24(35)32-20/h18-22,29H,1-17H2,(H,30,34)(H,31,36)(H,32,35)/t18-,19-,20+,22+/m0/s1
InChIKeyWGRWBYZATMJARZ-ITTUMRLJSA-N
XLogP0.41
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione?
The IUPAC name of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione (CID 146116897) is (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione.
What is the SMILES notation for (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione?
The canonical SMILES for (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione is O=C1C[C@@H]2CCNC[C@@H]2CCNC(=O)[C@H]2C[C@H](CN2C2CCC(F)(F)CC2)NC(=O)COCCOCCN1.
What is the InChIKey of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione?
The InChIKey is WGRWBYZATMJARZ-ITTUMRLJSA-N. The full InChI is InChI=1S/C26H43F2N5O5/c27-26(28)5-1-21(2-6-26)33-16-20-14-22(33)25(36)31-8-4-19-15-29-7-3-18(19)13-23(34)30-9-10-37-11-12-38-17-24(35)32-20/h18-22,29H,1-17H2,(H,30,34)(H,31,36)(H,32,35)/t18-,19-,20+,22+/m0/s1.
What are the key properties of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione?
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione has a molecular weight of 543.66 g/mol, XLogP of 0.41, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione is sourced from PubChem (CID 146116897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).