19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C21H10BrFN2O4 — CID 171714462

IUPAC19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCn1c2ccc(Br)cc2c2c3c(c4c5cc(F)ccc5oc4c21)C(=O)N(O)C3=O
InChIInChI=1S/C21H10BrFN2O4/c1-24-12-4-2-8(22)6-10(12)14-16-17(21(27)25(28)20(16)26)15-11-7-9(23)3-5-13(11)29-19(15)18(14)24/h2-7,28H,1H3
InChIKeyPIAJISBOSZCPHG-UHFFFAOYSA-N
MW453.22 g/mol
LogP5.12
Rot. Bonds

About 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 171714462) has the molecular formula C21H10BrFN2O4 and a molecular weight of 453.22 g/mol. Its IUPAC name is 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID171714462
Molecular FormulaC21H10BrFN2O4
Molecular Weight453.22 g/mol
Exact Mass451.98
IUPAC Name19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCn1c2ccc(Br)cc2c2c3c(c4c5cc(F)ccc5oc4c21)C(=O)N(O)C3=O
InChIInChI=1S/C21H10BrFN2O4/c1-24-12-4-2-8(22)6-10(12)14-16-17(21(27)25(28)20(16)26)15-11-7-9(23)3-5-13(11)29-19(15)18(14)24/h2-7,28H,1H3
InChIKeyPIAJISBOSZCPHG-UHFFFAOYSA-N
XLogP5.12
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.22
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 171714462) is 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is Cn1c2ccc(Br)cc2c2c3c(c4c5cc(F)ccc5oc4c21)C(=O)N(O)C3=O.
What is the InChIKey of 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is PIAJISBOSZCPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10BrFN2O4/c1-24-12-4-2-8(22)6-10(12)14-16-17(21(27)25(28)20(16)26)15-11-7-9(23)3-5-13(11)29-19(15)18(14)24/h2-7,28H,1H3.
What are the key properties of 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 453.22 g/mol, XLogP of 5.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-7-fluoro-13-hydroxy-23-methyl-3-oxa-13,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 171714462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).