19-bromo-7-fluoro-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

C20H8BrFN2O3 — CID 172640020

IUPAC19-bromo-7-fluoro-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
SMILESO=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1oc3ccc(F)cc3c21
InChIInChI=1S/C20H8BrFN2O3/c21-7-1-3-11-9(5-7)13-15-16(20(26)24-19(15)25)14-10-6-8(22)2-4-12(10)27-18(14)17(13)23-11/h1-6,23H,(H,24,25,26)
InChIKeyWQKDXNVCGSOPPZ-UHFFFAOYSA-N
MW423.20 g/mol
LogP5.01
Rot. Bonds

About 19-bromo-7-fluoro-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-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 172640020) has the molecular formula C20H8BrFN2O3 and a molecular weight of 423.20 g/mol. Its IUPAC name is 19-bromo-7-fluoro-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-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 CID172640020
Molecular FormulaC20H8BrFN2O3
Molecular Weight423.20 g/mol
Exact Mass421.97
IUPAC Name19-bromo-7-fluoro-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
SMILESO=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1oc3ccc(F)cc3c21
InChIInChI=1S/C20H8BrFN2O3/c21-7-1-3-11-9(5-7)13-15-16(20(26)24-19(15)25)14-10-6-8(22)2-4-12(10)27-18(14)17(13)23-11/h1-6,23H,(H,24,25,26)
InChIKeyWQKDXNVCGSOPPZ-UHFFFAOYSA-N
XLogP5.01
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.20
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 19-bromo-7-fluoro-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-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-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 172640020) is 19-bromo-7-fluoro-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-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-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 O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1oc3ccc(F)cc3c21.
What is the InChIKey of 19-bromo-7-fluoro-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 WQKDXNVCGSOPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8BrFN2O3/c21-7-1-3-11-9(5-7)13-15-16(20(26)24-19(15)25)14-10-6-8(22)2-4-12(10)27-18(14)17(13)23-11/h1-6,23H,(H,24,25,26).
What are the key properties of 19-bromo-7-fluoro-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-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 423.20 g/mol, XLogP of 5.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-7-fluoro-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 172640020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).