(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

C23H19F2N3O3 — CID 134281922

IUPAC(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
SMILESO=C1c2c(O)c(=O)cnn2[C@@H]([C@H](c2ccccc2)c2ccc(F)cc2F)[C@H]2CCCN12
InChIInChI=1S/C23H19F2N3O3/c24-14-8-9-15(16(25)11-14)19(13-5-2-1-3-6-13)20-17-7-4-10-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-3,5-6,8-9,11-12,17,19-20,30H,4,7,10H2/t17-,19-,20-/m1/s1
InChIKeyYQYCXVBVEMQJSB-MISYRCLQSA-N
MW423.42 g/mol
LogP3.22
Rot. Bonds3

About (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

(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 (PubChem CID 134281922) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134281922
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name(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
SMILESO=C1c2c(O)c(=O)cnn2[C@@H]([C@H](c2ccccc2)c2ccc(F)cc2F)[C@H]2CCCN12
InChIInChI=1S/C23H19F2N3O3/c24-14-8-9-15(16(25)11-14)19(13-5-2-1-3-6-13)20-17-7-4-10-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-3,5-6,8-9,11-12,17,19-20,30H,4,7,10H2/t17-,19-,20-/m1/s1
InChIKeyYQYCXVBVEMQJSB-MISYRCLQSA-N
XLogP3.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-benzhydryl-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134306672
(2S,3R)-2-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282043
(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-[(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
(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-[(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)-(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
2-benzhydryl-11-hydroxy-5-oxa-1,8,14-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 134282163
[(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
[(2S,3R)-2-[bis(3-fluorophenyl)methyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl] acetate
CID 134282062
[(2S,3R)-2-[(2,3-difluorophenyl)-phenylmethyl]-8,11-dioxo-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-dien-10-yl]oxymethyl methyl carbonate
CID 155434222

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1c2c(O)c(=O)cnn2[C@@H]([C@H](c2ccccc2)c2ccc(F)cc2F)[C@H]2CCCN12.
What is the InChIKey of (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?
The InChIKey is YQYCXVBVEMQJSB-MISYRCLQSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c24-14-8-9-15(16(25)11-14)19(13-5-2-1-3-6-13)20-17-7-4-10-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-3,5-6,8-9,11-12,17,19-20,30H,4,7,10H2/t17-,19-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134281922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).