(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C23H19F2N3O4 — CID 151580494

IUPAC(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12
InChIInChI=1S/C23H19F2N3O4/c24-16-7-6-15(12-17(16)25)20(14-4-2-1-3-5-14)28-19-13-32-11-10-26(19)23(31)21-22(30)18(29)8-9-27(21)28/h1-9,12,19-20,30H,10-11,13H2/t19-,20+/m1/s1
InChIKeyQGJKYYMJOKSGBH-UXHICEINSA-N
MW439.42 g/mol
LogP2.37
Rot. Bonds3

About (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 151580494) has the molecular formula C23H19F2N3O4 and a molecular weight of 439.42 g/mol. Its IUPAC name is (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID151580494
Molecular FormulaC23H19F2N3O4
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Name(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12
InChIInChI=1S/C23H19F2N3O4/c24-16-7-6-15(12-17(16)25)20(14-4-2-1-3-5-14)28-19-13-32-11-10-26(19)23(31)21-22(30)18(29)8-9-27(21)28/h1-9,12,19-20,30H,10-11,13H2/t19-,20+/m1/s1
InChIKeyQGJKYYMJOKSGBH-UXHICEINSA-N
XLogP2.37
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 151580494) is (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H](c2ccccc2)c2ccc(F)c(F)c2)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is QGJKYYMJOKSGBH-UXHICEINSA-N. The full InChI is InChI=1S/C23H19F2N3O4/c24-16-7-6-15(12-17(16)25)20(14-4-2-1-3-5-14)28-19-13-32-11-10-26(19)23(31)21-22(30)18(29)8-9-27(21)28/h1-9,12,19-20,30H,10-11,13H2/t19-,20+/m1/s1.
What are the key properties of (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 439.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(S)-(3,4-difluorophenyl)-phenylmethyl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 151580494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).