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

C23H25ClFN3O5 — CID 58505039

IUPAC5-[(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
SMILESO=C1c2c(c3n(c(=O)c2O)CCCCN(CCCO)C3=O)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H25ClFN3O5/c24-16-12-14(4-5-17(16)25)13-27-10-6-15-18(21(27)31)20(30)23(33)28-9-2-1-7-26(8-3-11-29)22(32)19(15)28/h4-5,12,29-30H,1-3,6-11,13H2
InChIKeyBIBKSCQPRPDJJK-UHFFFAOYSA-N
MW477.92 g/mol
LogP2.16
Rot. Bonds5

About 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

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 (PubChem CID 58505039) has the molecular formula C23H25ClFN3O5 and a molecular weight of 477.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID58505039
Molecular FormulaC23H25ClFN3O5
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name5-[(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
SMILESO=C1c2c(c3n(c(=O)c2O)CCCCN(CCCO)C3=O)CCN1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C23H25ClFN3O5/c24-16-12-14(4-5-17(16)25)13-27-10-6-15-18(21(27)31)20(30)23(33)28-9-2-1-7-26(8-3-11-29)22(32)19(15)28/h4-5,12,29-30H,1-3,6-11,13H2
InChIKeyBIBKSCQPRPDJJK-UHFFFAOYSA-N
XLogP2.16
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
(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
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
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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione (CID 58505039) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2c(c3n(c(=O)c2O)CCCCN(CCCO)C3=O)CCN1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is BIBKSCQPRPDJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O5/c24-16-12-14(4-5-17(16)25)13-27-10-6-15-18(21(27)31)20(30)23(33)28-9-2-1-7-26(8-3-11-29)22(32)19(15)28/h4-5,12,29-30H,1-3,6-11,13H2.
What are the key properties of 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?
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 has a molecular weight of 477.92 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 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-(3-hydroxypropyl)-5,10,15-triazatricyclo[8.6.0.02,7]hexadeca-1,7-diene-6,9,16-trione is sourced from PubChem (CID 58505039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).