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

C34H51F2N5O6 — CID 146116896

IUPAC(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)NCCOCCOCC(=O)N[C@@H]4C[C@H](C(=O)NCC[C@H]3C2)N(C2CCC(F)(F)CC2)C4)c1
InChIInChI=1S/C34H51F2N5O6/c1-45-29-4-2-3-24(17-29)20-40-13-8-25-18-31(42)37-12-14-46-15-16-47-23-32(43)39-27-19-30(33(44)38-11-7-26(25)21-40)41(22-27)28-5-9-34(35,36)10-6-28/h2-4,17,25-28,30H,5-16,18-23H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t25-,26-,27+,30+/m0/s1
InChIKeyAOTROPNFMFGJDS-NVIJWRNBSA-N
MW663.81 g/mol
LogP2.33
Rot. Bonds4

About (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione (PubChem CID 146116896) has the molecular formula C34H51F2N5O6 and a molecular weight of 663.81 g/mol. Its IUPAC name is (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
PubChem CID146116896
Molecular FormulaC34H51F2N5O6
Molecular Weight663.81 g/mol
Exact Mass663.38
IUPAC Name(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)NCCOCCOCC(=O)N[C@@H]4C[C@H](C(=O)NCC[C@H]3C2)N(C2CCC(F)(F)CC2)C4)c1
InChIInChI=1S/C34H51F2N5O6/c1-45-29-4-2-3-24(17-29)20-40-13-8-25-18-31(42)37-12-14-46-15-16-47-23-32(43)39-27-19-30(33(44)38-11-7-26(25)21-40)41(22-27)28-5-9-34(35,36)10-6-28/h2-4,17,25-28,30H,5-16,18-23H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t25-,26-,27+,30+/m0/s1
InChIKeyAOTROPNFMFGJDS-NVIJWRNBSA-N
XLogP2.33
TPSA121.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.81
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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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Related Compounds

(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116257
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813533
(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
CID 146116601
2-[(4-chlorophenyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787823
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
(3S,9R)-11-[(3-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126461245
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
(4S)-2-[(3-methoxyphenyl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440237

Frequently Asked Questions

What is the IUPAC name of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione (CID 146116896) is (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione is COc1cccc(CN2CC[C@H]3CC(=O)NCCOCCOCC(=O)N[C@@H]4C[C@H](C(=O)NCC[C@H]3C2)N(C2CCC(F)(F)CC2)C4)c1.
What is the InChIKey of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione?
The InChIKey is AOTROPNFMFGJDS-NVIJWRNBSA-N. The full InChI is InChI=1S/C34H51F2N5O6/c1-45-29-4-2-3-24(17-29)20-40-13-8-25-18-31(42)37-12-14-46-15-16-47-23-32(43)39-27-19-30(33(44)38-11-7-26(25)21-40)41(22-27)28-5-9-34(35,36)10-6-28/h2-4,17,25-28,30H,5-16,18-23H2,1H3,(H,37,42)(H,38,44)(H,39,43)/t25-,26-,27+,30+/m0/s1.
What are the key properties of (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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-[(3-methoxyphenyl)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 663.81 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)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 146116896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).