21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene

C33H33F2N3O2 — CID 171078024

IUPAC21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene
SMILESCC1(C)COCCCC(C)(c2ccccc2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2C1
InChIInChI=1S/C33H33F2N3O2/c1-32(2)18-25-23-12-14-36-28(23)17-27(35)30(25)40-22-10-11-26(34)24(16-22)31-37-19-29(38-31)33(3,13-7-15-39-20-32)21-8-5-4-6-9-21/h4-6,8-12,14,16-17,19,36H,7,13,15,18,20H2,1-3H3,(H,37,38)
InChIKeyBJKGJFJFEXYTNM-UHFFFAOYSA-N
MW541.64 g/mol
LogP8.31
Rot. Bonds1

About 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene

21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene (PubChem CID 171078024) has the molecular formula C33H33F2N3O2 and a molecular weight of 541.64 g/mol. Its IUPAC name is 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene.

Molecular Properties

Compound Name21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene
PubChem CID171078024
Molecular FormulaC33H33F2N3O2
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Name21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene
SMILESCC1(C)COCCCC(C)(c2ccccc2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2C1
InChIInChI=1S/C33H33F2N3O2/c1-32(2)18-25-23-12-14-36-28(23)17-27(35)30(25)40-22-10-11-26(34)24(16-22)31-37-19-29(38-31)33(3,13-7-15-39-20-32)21-8-5-4-6-9-21/h4-6,8-12,14,16-17,19,36H,7,13,15,18,20H2,1-3H3,(H,37,38)
InChIKeyBJKGJFJFEXYTNM-UHFFFAOYSA-N
XLogP8.31
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene with MolForge

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Related Compounds

23,29-difluoro-6,12,12,14-tetramethyl-6-phenyl-10,25-dioxa-3,14,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-13-one
CID 171078118
24,30-difluoro-6,11,11-trimethyl-6-phenyl-9,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaene
CID 176852480
3-[3-(22,28-difluoro-6,10,10-trimethyl-13,13-dioxo-24-oxa-13λ6-thia-3,19,30-triazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2,4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 171076843
3-[3-(23,29-difluoro-6-methyl-25-oxa-3,12,20,31,32-pentazahexacyclo[24.3.1.12,5.110,13.016,24.017,21]dotriaconta-1(29),2,4,10,12,16,18,21,23,26(30),27-undecaen-6-yl)phenyl]propanoic acid
CID 171079400
3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
CID 171078616
2-[3-(23,29-difluoro-6,10,10,12-tetramethyl-13-oxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]acetic acid
CID 174249889
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,12,13,14,21,33-hexazahexacyclo[25.3.1.12,5.111,14.017,25.018,22]tritriaconta-1(30),2,4,11(32),12,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079644
3-[3-(24,30-difluoro-6-methyl-26-oxa-14-thia-3,21,32,33-tetrazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079503
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852481
3-[3-(23,29-difluoro-6,12-dimethyl-10,13-dioxo-25-oxa-3,12,20,31-tetrazapentacyclo[24.3.1.12,5.016,24.017,21]hentriaconta-1(29),2,4,16,18,21,23,26(30),27-nonaen-6-yl)phenyl]propanoic acid
CID 171078411
3-[3-(24,30-difluoro-6,11,11,14-tetramethyl-26-oxa-3,14,21,32,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12,15(32),17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079534
3-[3-(24,30-difluoro-6-methyl-13,26-dioxa-3,9,21,32,33-pentazahexacyclo[25.3.1.12,5.17,10.017,25.018,22]tritriaconta-1(30),2,4,7,9,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 171079730

Frequently Asked Questions

What is the IUPAC name of 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene?
The IUPAC name of 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene (CID 171078024) is 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene.
What is the SMILES notation for 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene?
The canonical SMILES for 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene is CC1(C)COCCCC(C)(c2ccccc2)c2cnc([nH]2)-c2cc(ccc2F)Oc2c(F)cc3[nH]ccc3c2C1.
What is the InChIKey of 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene?
The InChIKey is BJKGJFJFEXYTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O2/c1-32(2)18-25-23-12-14-36-28(23)17-27(35)30(25)40-22-10-11-26(34)24(16-22)31-37-19-29(38-31)33(3,13-7-15-39-20-32)21-8-5-4-6-9-21/h4-6,8-12,14,16-17,19,36H,7,13,15,18,20H2,1-3H3,(H,37,38).
What are the key properties of 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene?
21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene has a molecular weight of 541.64 g/mol, XLogP of 8.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 21,27-difluoro-6,12,12-trimethyl-6-phenyl-10,23-dioxa-3,18,29-triazapentacyclo[22.3.1.12,5.014,22.015,19]nonacosa-1(27),2,4,14,16,19,21,24(28),25-nonaene is sourced from PubChem (CID 171078024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).