(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

C23H25ClFN3O5 — CID 54735108

IUPAC(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
SMILESCN1C[C@@H](O)C(C)(C)Cn2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC3)C1=O
InChIInChI=1S/C23H25ClFN3O5/c1-23(2)11-28-18(21(32)26(3)10-16(23)29)13-6-7-27(20(31)17(13)19(30)22(28)33)9-12-4-5-15(25)14(24)8-12/h4-5,8,16,29-30H,6-7,9-11H2,1-3H3/t16-/m1/s1
InChIKeyBJZBXZKAQGBGHH-MRXNPFEDSA-N
MW477.92 g/mol
LogP2.02
Rot. Bonds2

About (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

(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 (PubChem CID 54735108) has the molecular formula C23H25ClFN3O5 and a molecular weight of 477.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54735108
Molecular FormulaC23H25ClFN3O5
Molecular Weight477.92 g/mol
Exact Mass477.15
IUPAC Name(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
SMILESCN1C[C@@H](O)C(C)(C)Cn2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC3)C1=O
InChIInChI=1S/C23H25ClFN3O5/c1-23(2)11-28-18(21(32)26(3)10-16(23)29)13-6-7-27(20(31)17(13)19(30)22(28)33)9-12-4-5-15(25)14(24)8-12/h4-5,8,16,29-30H,6-7,9-11H2,1-3H3/t16-/m1/s1
InChIKeyBJZBXZKAQGBGHH-MRXNPFEDSA-N
XLogP2.02
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.92
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C[C@@H](O)C(C)(C)Cn2c(c3c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC3)C1=O.
What is the InChIKey of (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?
The InChIKey is BJZBXZKAQGBGHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25ClFN3O5/c1-23(2)11-28-18(21(32)26(3)10-16(23)29)13-6-7-27(20(31)17(13)19(30)22(28)33)9-12-4-5-15(25)14(24)8-12/h4-5,8,16,29-30H,6-7,9-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.92 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54735108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).