(2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one

C23H20F3N3O3 — CID 146527423

IUPAC(2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one
SMILESO=C1C2=C(O)C(O)C=NN2[C@@H]([C@@H](c2ccc(F)cc2)c2ccc(F)cc2F)[C@H]2CCCN12
InChIInChI=1S/C23H20F3N3O3/c24-13-5-3-12(4-6-13)19(15-8-7-14(25)10-16(15)26)20-17-2-1-9-28(17)23(32)21-22(31)18(30)11-27-29(20)21/h3-8,10-11,17-20,30-31H,1-2,9H2/t17-,18?,19+,20-/m1/s1
InChIKeyORAWMGJPQLJFJC-ZZQCPNMFSA-N
MW443.43 g/mol
LogP3.04
Rot. Bonds3

About (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one

(2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one (PubChem CID 146527423) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one.

Molecular Properties

Compound Name(2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one
PubChem CID146527423
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name(2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one
SMILESO=C1C2=C(O)C(O)C=NN2[C@@H]([C@@H](c2ccc(F)cc2)c2ccc(F)cc2F)[C@H]2CCCN12
InChIInChI=1S/C23H20F3N3O3/c24-13-5-3-12(4-6-13)19(15-8-7-14(25)10-16(15)26)20-17-2-1-9-28(17)23(32)21-22(31)18(30)11-27-29(20)21/h3-8,10-11,17-20,30-31H,1-2,9H2/t17-,18?,19+,20-/m1/s1
InChIKeyORAWMGJPQLJFJC-ZZQCPNMFSA-N
XLogP3.04
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one with MolForge

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Related Compounds

(2S,3R)-2-[(R)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134297965
(2S,3R)-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134281922
(2S,3R)-2-[(R)-(3,4-difluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134297953
(2S,3R)-2-[(S)-(2-bromophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134297946
(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134303412
(2S,3R)-2-[(2,3-difluorophenyl)-(3,4-difluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 155434188
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(4-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 3-methylbutanoate
CID 155434117
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] 2-methylpropanoate
CID 155434138
1-[(2,4-difluorophenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3946600
(1S,2R)-2-amino-1-cyclopropyl-2-(2,4-difluorophenyl)ethanol
CID 171160265
[(2S,3R)-2-[(R)-(2,3-difluorophenyl)-(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate
CID 155434224
1-(2,4-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanol
CID 110898547

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one?
The IUPAC name of (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one (CID 146527423) is (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one.
What is the SMILES notation for (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one?
The canonical SMILES for (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one is O=C1C2=C(O)C(O)C=NN2[C@@H]([C@@H](c2ccc(F)cc2)c2ccc(F)cc2F)[C@H]2CCCN12.
What is the InChIKey of (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one?
The InChIKey is ORAWMGJPQLJFJC-ZZQCPNMFSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c24-13-5-3-12(4-6-13)19(15-8-7-14(25)10-16(15)26)20-17-2-1-9-28(17)23(32)21-22(31)18(30)11-27-29(20)21/h3-8,10-11,17-20,30-31H,1-2,9H2/t17-,18?,19+,20-/m1/s1.
What are the key properties of (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one?
(2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one has a molecular weight of 443.43 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(S)-(2,4-difluorophenyl)-(4-fluorophenyl)methyl]-10,11-dihydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-8-one is sourced from PubChem (CID 146527423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).