(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione

C22H18F2N4O4S — CID 145020929

IUPAC(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione
SMILESO=C1c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2CC2C[C@H]3COCC3N12
InChIInChI=1S/C22H18F2N4O4S/c23-12-2-1-10(15(24)5-12)4-17-25-26-21(33-17)14-7-27-6-13-3-11-8-32-9-16(11)28(13)22(31)18(27)20(30)19(14)29/h1-2,5,7,11,13,16,30H,3-4,6,8-9H2/t11-,13?,16?/m0/s1
InChIKeyCAJGYJDCFNHIQK-XOMBGVMMSA-N
MW472.47 g/mol
LogP2.18
Rot. Bonds3

About (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione

(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione (PubChem CID 145020929) has the molecular formula C22H18F2N4O4S and a molecular weight of 472.47 g/mol. Its IUPAC name is (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione.

Molecular Properties

Compound Name(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione
PubChem CID145020929
Molecular FormulaC22H18F2N4O4S
Molecular Weight472.47 g/mol
Exact Mass472.10
IUPAC Name(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione
SMILESO=C1c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2CC2C[C@H]3COCC3N12
InChIInChI=1S/C22H18F2N4O4S/c23-12-2-1-10(15(24)5-12)4-17-25-26-21(33-17)14-7-27-6-13-3-11-8-32-9-16(11)28(13)22(31)18(27)20(30)19(14)29/h1-2,5,7,11,13,16,30H,3-4,6,8-9H2/t11-,13?,16?/m0/s1
InChIKeyCAJGYJDCFNHIQK-XOMBGVMMSA-N
XLogP2.18
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-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 (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione?
The IUPAC name of (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione (CID 145020929) is (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione.
What is the SMILES notation for (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione?
The canonical SMILES for (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione is O=C1c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn2CC2C[C@H]3COCC3N12.
What is the InChIKey of (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione?
The InChIKey is CAJGYJDCFNHIQK-XOMBGVMMSA-N. The full InChI is InChI=1S/C22H18F2N4O4S/c23-12-2-1-10(15(24)5-12)4-17-25-26-21(33-17)14-7-27-6-13-3-11-8-32-9-16(11)28(13)22(31)18(27)20(30)19(14)29/h1-2,5,7,11,13,16,30H,3-4,6,8-9H2/t11-,13?,16?/m0/s1.
What are the key properties of (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione?
(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione has a molecular weight of 472.47 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione is sourced from PubChem (CID 145020929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).