5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione

C26H30ClFN4O4 — CID 59344745

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESO=C1c2c(c3n(c(=O)c2O)CCCCN(CCN2CCCC2)C3=O)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H30ClFN4O4/c27-19-15-17(5-6-20(19)28)16-31-12-7-18-21(24(31)34)23(33)26(36)32-11-4-3-10-30(25(35)22(18)32)14-13-29-8-1-2-9-29/h5-6,15,33H,1-4,7-14,16H2
InChIKeyXRRISMQZNOJMKH-UHFFFAOYSA-N
MW517.00 g/mol
LogP2.88
Rot. Bonds5

About 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (PubChem CID 59344745) has the molecular formula C26H30ClFN4O4 and a molecular weight of 517.00 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
PubChem CID59344745
Molecular FormulaC26H30ClFN4O4
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
SMILESO=C1c2c(c3n(c(=O)c2O)CCCCN(CCN2CCCC2)C3=O)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C26H30ClFN4O4/c27-19-15-17(5-6-20(19)28)16-31-12-7-18-21(24(31)34)23(33)26(36)32-11-4-3-10-30(25(35)22(18)32)14-13-29-8-1-2-9-29/h5-6,15,33H,1-4,7-14,16H2
InChIKeyXRRISMQZNOJMKH-UHFFFAOYSA-N
XLogP2.88
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(3-hydroxypropyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 58505039
(13S)-5-[(3-chloro-4-fluorophenyl)methyl]-8,13-dihydroxy-12,12,15-trimethyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 54735108
10-[(4-fluorophenyl)methyl]-8-hydroxy-2-methyl-4,5,11,12-tetrahydro-3H-[1,4]diazepino[2,1-a][2,6]naphthyridine-1,7,9-trione
CID 59442495
(11S)-5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-11-(hydroxymethyl)-15-methyl-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione
CID 59344759
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-methyl-3-[2-(2-methylcyclopropyl)ethyl]-9,10-dihydro-3H-imidazo[5,1-a][2,6]naphthyridine-1,5,7-trione
CID 144561589
2-(2-aminoethyl)-6-[(3-chloro-4-fluorophenyl)methyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 54720506
8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-1,5,7-trioxospiro[9,10-dihydro-2H-imidazo[5,1-a][2,6]naphthyridine-3,2'-cyclopentane]-1'-carboxylic acid
CID 123925819
6-[(3-chloro-4-fluorophenyl)methyl]-2-(1-cyanoethyl)-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 69065871
6-[(3-chloro-4-fluorophenyl)methyl]-2-[4-(dimethylcarbamoyl)phenyl]-4-hydroxy-N,N-dimethyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxamide
CID 69060978
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxy-12-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
CID 54692389
5-[(3-chloro-4-fluorophenyl)methyl]-11-ethyl-8-hydroxyspiro[1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-13,1'-cyclopropane]-6,10-dione
CID 54685910

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (CID 59344745) is 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is O=C1c2c(c3n(c(=O)c2O)CCCCN(CCN2CCCC2)C3=O)CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
The InChIKey is XRRISMQZNOJMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN4O4/c27-19-15-17(5-6-20(19)28)16-31-12-7-18-21(24(31)34)23(33)26(36)32-11-4-3-10-30(25(35)22(18)32)14-13-29-8-1-2-9-29/h5-6,15,33H,1-4,7-14,16H2.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione?
5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione has a molecular weight of 517.00 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-8-hydroxy-15-(2-pyrrolidin-1-ylethyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is sourced from PubChem (CID 59344745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).