5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione

C27H24ClFN2O4 — CID 123556395

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)c3c(n2CCN1Cc1ccc(F)c(Cl)c1)COCC=CC3
InChIInChI=1S/C27H24ClFN2O4/c28-21-14-19(9-10-22(21)29)15-30-11-12-31-23-17-34-13-5-4-8-20(23)25(32)26(24(31)27(30)33)35-16-18-6-2-1-3-7-18/h1-7,9-10,14H,8,11-13,15-17H2
InChIKeyWZLDEERFXGTIQH-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.50
Rot. Bonds5

About 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione

5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione (PubChem CID 123556395) has the molecular formula C27H24ClFN2O4 and a molecular weight of 494.95 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione
PubChem CID123556395
Molecular FormulaC27H24ClFN2O4
Molecular Weight494.95 g/mol
Exact Mass494.14
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione
SMILESO=C1c2c(OCc3ccccc3)c(=O)c3c(n2CCN1Cc1ccc(F)c(Cl)c1)COCC=CC3
InChIInChI=1S/C27H24ClFN2O4/c28-21-14-19(9-10-22(21)29)15-30-11-12-31-23-17-34-13-5-4-8-20(23)25(32)26(24(31)27(30)33)35-16-18-6-2-1-3-7-18/h1-7,9-10,14H,8,11-13,15-17H2
InChIKeyWZLDEERFXGTIQH-UHFFFAOYSA-N
XLogP4.50
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-(aminomethyl)-7-bromo-2-[(3-chloro-4-fluorophenyl)methyl]-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione;2,2,2-trifluoroacetic acid
CID 118898919
methyl 2-[(3-chlorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylate
CID 23077483
7-bromo-9-butoxy-2-[(3-chloro-4-fluorophenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 71082224
(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
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
5-bromo-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3-phenylmethoxypyran-2-carboxamide
CID 58859171
(3S)-3-bromo-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidin-2-one
CID 86327531
2-[(3-chloro-4-fluorophenyl)methyl]-8-methoxy-6-methyl-3,4-dihydro-2,6-naphthyridine-1,7-dione
CID 69060305
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
3-[(4-fluorophenyl)methyl]-5-phenylmethoxy-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 153181713
6-[(3-chloro-4-fluorophenyl)methyl]-4-methoxy-2-methyl-3,5-dioxo-7,8-dihydro-2,6-naphthyridine-1-carboxylic acid
CID 69063385
1,3-bis[(4-fluorophenyl)methyl]-N-methoxy-N-methyl-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 88612427

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione (CID 123556395) is 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione is O=C1c2c(OCc3ccccc3)c(=O)c3c(n2CCN1Cc1ccc(F)c(Cl)c1)COCC=CC3.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione?
The InChIKey is WZLDEERFXGTIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O4/c28-21-14-19(9-10-22(21)29)15-30-11-12-31-23-17-34-13-5-4-8-20(23)25(32)26(24(31)27(30)33)35-16-18-6-2-1-3-7-18/h1-7,9-10,14H,8,11-13,15-17H2.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione?
5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione has a molecular weight of 494.95 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-8-phenylmethoxy-15-oxa-2,5-diazatricyclo[8.6.0.02,7]hexadeca-1(10),7,12-triene-6,9-dione is sourced from PubChem (CID 123556395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).