(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid

C25H27F3N2O3 — CID 54588699

IUPAC(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid
SMILESCc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O.C2HF3O2/c1-13-5-6-18-15(10-13)21-14-11-19-16-4-2-3-7-23(16,8-9-24-19)17(14)12-20(26)22(21)25-18;3-2(4,5)1(6)7/h5-6,10,12,16,19,24-26H,2-4,7-9,11H2,1H3;(H,6,7)/t16-,19+,23+;/m1./s1
InChIKeyVQXXMTHJFXOKKK-OBUMQPDQSA-N
MW460.50 g/mol
LogP5.31
Rot. Bonds

About (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid

(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid (PubChem CID 54588699) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid
PubChem CID54588699
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid
SMILESCc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O.C2HF3O2/c1-13-5-6-18-15(10-13)21-14-11-19-16-4-2-3-7-23(16,8-9-24-19)17(14)12-20(26)22(21)25-18;3-2(4,5)1(6)7/h5-6,10,12,16,19,24-26H,2-4,7-9,11H2,1H3;(H,6,7)/t16-,19+,23+;/m1./s1
InChIKeyVQXXMTHJFXOKKK-OBUMQPDQSA-N
XLogP5.31
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720553
(1S,13R,14R)-24-(cyclobutylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720646
(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720745
(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
CID 127032208
(1R,13S,14S)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-13,19-diol
CID 127033399
3-(17-Methyl-13,17-diazapentacyclo[14.3.1.02,14.03,12.04,9]icosa-2(14),3(12),4,6,8,10-hexaen-1-yl)phenol
CID 44285318
7-((2,5-Dimethylphenyl)(phenylamino)methyl)-2-methylquinolin-8-ol
CID 53383534
7-((2,4-Dimethylphenyl)(phenylamino)methyl)-2-methylquinolin-8-ol
CID 53383539
(2,4-difluorophenyl)-(8-fluoro-2-hydroxy-11H-benzo[a]carbazol-3-yl)carbamic acid
CID 67860947
(8-fluoro-2-hydroxy-11H-benzo[a]carbazol-3-yl)-(4-fluoro-2-methylphenyl)carbamic acid
CID 67861023
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,10-diol;2,2,2-trifluoroacetaldehyde
CID 158001814
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaene-4,8-diol;2,2,2-trifluoroacetaldehyde
CID 158646453

Frequently Asked Questions

What is the IUPAC name of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid (CID 54588699) is (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid is Cc1ccc2[nH]c3c(O)cc4c(c3c2c1)C[C@@H]1NCC[C@]42CCCC[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid?
The InChIKey is VQXXMTHJFXOKKK-OBUMQPDQSA-N. The full InChI is InChI=1S/C23H26N2O.C2HF3O2/c1-13-5-6-18-15(10-13)21-14-11-19-16-4-2-3-7-23(16,8-9-24-19)17(14)12-20(26)22(21)25-18;3-2(4,5)1(6)7/h5-6,10,12,16,19,24-26H,2-4,7-9,11H2,1H3;(H,6,7)/t16-,19+,23+;/m1./s1.
What are the key properties of (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid?
(1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid has a molecular weight of 460.50 g/mol, XLogP of 5.31, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S,17S)-10-methyl-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7(12),8,10,13-hexaen-4-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 54588699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).