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

C27H45F2N5O5 — CID 146116895

IUPAC(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
SMILESCN1CC[C@H]2CC(=O)NCCOCCOCC(=O)N[C@@H]3C[C@H](C(=O)NCC[C@H]2C1)N(C1CCC(F)(F)CC1)C3
InChIInChI=1S/C27H45F2N5O5/c1-33-10-5-19-14-24(35)30-9-11-38-12-13-39-18-25(36)32-21-15-23(26(37)31-8-4-20(19)16-33)34(17-21)22-2-6-27(28,29)7-3-22/h19-23H,2-18H2,1H3,(H,30,35)(H,31,37)(H,32,36)/t19-,20-,21+,23+/m0/s1
InChIKeyUXRBHIJKOSUBGD-NNXSRULWSA-N
MW557.68 g/mol
LogP0.75
Rot. Bonds1

About (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-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)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione (PubChem CID 146116895) has the molecular formula C27H45F2N5O5 and a molecular weight of 557.68 g/mol. Its IUPAC name is (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-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)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
PubChem CID146116895
Molecular FormulaC27H45F2N5O5
Molecular Weight557.68 g/mol
Exact Mass557.34
IUPAC Name(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
SMILESCN1CC[C@H]2CC(=O)NCCOCCOCC(=O)N[C@@H]3C[C@H](C(=O)NCC[C@H]2C1)N(C1CCC(F)(F)CC1)C3
InChIInChI=1S/C27H45F2N5O5/c1-33-10-5-19-14-24(35)30-9-11-38-12-13-39-18-25(36)32-21-15-23(26(37)31-8-4-20(19)16-33)34(17-21)22-2-6-27(28,29)7-3-22/h19-23H,2-18H2,1H3,(H,30,35)(H,31,37)(H,32,36)/t19-,20-,21+,23+/m0/s1
InChIKeyUXRBHIJKOSUBGD-NNXSRULWSA-N
XLogP0.75
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-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)-8-methyl-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)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione (CID 146116895) is (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-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)-8-methyl-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)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione is CN1CC[C@H]2CC(=O)NCCOCCOCC(=O)N[C@@H]3C[C@H](C(=O)NCC[C@H]2C1)N(C1CCC(F)(F)CC1)C3.
What is the InChIKey of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione?
The InChIKey is UXRBHIJKOSUBGD-NNXSRULWSA-N. The full InChI is InChI=1S/C27H45F2N5O5/c1-33-10-5-19-14-24(35)30-9-11-38-12-13-39-18-25(36)32-21-15-23(26(37)31-8-4-20(19)16-33)34(17-21)22-2-6-27(28,29)7-3-22/h19-23H,2-18H2,1H3,(H,30,35)(H,31,37)(H,32,36)/t19-,20-,21+,23+/m0/s1.
What are the key properties of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-methyl-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)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione has a molecular weight of 557.68 g/mol, XLogP of 0.75, 1 rotatable bonds, 3 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)-8-methyl-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione is sourced from PubChem (CID 146116895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).