cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone

C28H33F2N3O3 — CID 155070033

IUPACcyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CCCN(C(=O)C1CCC1)CC3
InChIInChI=1S/C28H33F2N3O3/c1-36-21-7-8-22-23-10-13-32(28(35)18-4-2-5-18)11-3-12-33(16-19-14-20(29)6-9-24(19)30)26(17-34)27(23)31-25(22)15-21/h6-9,14-15,18,26,31,34H,2-5,10-13,16-17H2,1H3/t26-/m1/s1
InChIKeyXYQZSPGOKKZCDK-AREMUKBSSA-N
MW497.59 g/mol
LogP4.57
Rot. Bonds5

About cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone

cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone (PubChem CID 155070033) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone
PubChem CID155070033
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namecyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CCCN(C(=O)C1CCC1)CC3
InChIInChI=1S/C28H33F2N3O3/c1-36-21-7-8-22-23-10-13-32(28(35)18-4-2-5-18)11-3-12-33(16-19-14-20(29)6-9-24(19)30)26(17-34)27(23)31-25(22)15-21/h6-9,14-15,18,26,31,34H,2-5,10-13,16-17H2,1H3/t26-/m1/s1
InChIKeyXYQZSPGOKKZCDK-AREMUKBSSA-N
XLogP4.57
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-bromophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142450359
1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-N,N-dimethylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-carboxamide
CID 142475575
cyclobutyl-[1-(hydroxymethyl)-7-methoxy-2-[[4-(2-methoxyethoxy)phenyl]methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 142450397
[(1R)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclopropylmethanone
CID 134829568
cyclobutyl-[(1Z)-2-[(4-fluorophenyl)methyl]-1-(hydroxymethylidene)-7-methoxyspiro[3,9-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone
CID 145314876
2-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-[(2,5-difluorophenyl)methyl]-5-methoxybenzamide
CID 25277673
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
4-cyclopropylsulfonyl-N-(2-fluorophenyl)-2-(hydroxymethyl)-15-methoxy-3-methyl-4,8,18-triazatricyclo[9.7.0.012,17]octadeca-1(11),12(17),13,15-tetraene-8-carboxamide
CID 123721845
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethanone
CID 110806569
N-[[1'-(cyclobutanecarbonyl)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-7-yl]methyl]-N-methylacetamide
CID 142475596
CID 142475529
CID 142475529
[2-(benzenesulfonyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]-cyclobutylmethanone
CID 142475653

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone?
The IUPAC name of cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone (CID 155070033) is cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone.
What is the SMILES notation for cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone?
The canonical SMILES for cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone is COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1cc(F)ccc1F)CCCN(C(=O)C1CCC1)CC3.
What is the InChIKey of cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone?
The InChIKey is XYQZSPGOKKZCDK-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-36-21-7-8-22-23-10-13-32(28(35)18-4-2-5-18)11-3-12-33(16-19-14-20(29)6-9-24(19)30)26(17-34)27(23)31-25(22)15-21/h6-9,14-15,18,26,31,34H,2-5,10-13,16-17H2,1H3/t26-/m1/s1.
What are the key properties of cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone?
cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone has a molecular weight of 497.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(2S)-3-[(2,5-difluorophenyl)methyl]-2-(hydroxymethyl)-14-methoxy-3,7,17-triazatricyclo[8.7.0.011,16]heptadeca-1(10),11(16),12,14-tetraen-7-yl]methanone is sourced from PubChem (CID 155070033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).