(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C23H19F2N3O3 — CID 134303412

IUPAC(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)cnn2C(C(c2cccc(F)c2)c2cccc(F)c2)[C@H]2CCCN12
InChIInChI=1S/C23H19F2N3O3/c24-15-6-1-4-13(10-15)19(14-5-2-7-16(25)11-14)20-17-8-3-9-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-2,4-7,10-12,17,19-20,30H,3,8-9H2/t17-,20?/m1/s1
InChIKeyURUOBFGJXHCESZ-DIAVIDTQSA-N
MW423.42 g/mol
LogP3.22
Rot. Bonds3

About (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 134303412) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

Compound Name(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
PubChem CID134303412
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name(3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
SMILESO=C1c2c(O)c(=O)cnn2C(C(c2cccc(F)c2)c2cccc(F)c2)[C@H]2CCCN12
InChIInChI=1S/C23H19F2N3O3/c24-15-6-1-4-13(10-15)19(14-5-2-7-16(25)11-14)20-17-8-3-9-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-2,4-7,10-12,17,19-20,30H,3,8-9H2/t17-,20?/m1/s1
InChIKeyURUOBFGJXHCESZ-DIAVIDTQSA-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-[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-[(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-[(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-[(2,6-difluorophenyl)-phenylmethyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282043
(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-[(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-[(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
(2R,3R,6S)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6-methyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134282034
[(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-[(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
(2R,3R)-2-[(S)-(3-fluorophenyl)-(4-fluorophenyl)methyl]-10-hydroxy-6,6-dimethyl-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 134281983
(2R)-2-[bis(3-fluorophenyl)methyl]-7-hydroxy-1,3,4,10-tetrazatricyclo[8.4.0.03,8]tetradeca-4,7-diene-6,9-dione
CID 134281919

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The IUPAC name of (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) is (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.
What is the SMILES notation for (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The canonical SMILES for (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is O=C1c2c(O)c(=O)cnn2C(C(c2cccc(F)c2)c2cccc(F)c2)[C@H]2CCCN12.
What is the InChIKey of (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
The InChIKey is URUOBFGJXHCESZ-DIAVIDTQSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c24-15-6-1-4-13(10-15)19(14-5-2-7-16(25)11-14)20-17-8-3-9-27(17)23(31)21-22(30)18(29)12-26-28(20)21/h1-2,4-7,10-12,17,19-20,30H,3,8-9H2/t17-,20?/m1/s1.
What are the key properties of (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?
(3R)-2-[bis(3-fluorophenyl)methyl]-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 (3R)-2-[bis(3-fluorophenyl)methyl]-10-hydroxy-1,7,13-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 134303412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).