11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one

C23H19BrN2O — CID 163875757

IUPAC11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one
SMILESO=C1NC2=C3CC34CC3(CCc5ccccc54)Cc4ccc(Br)cc4C23N1
InChIInChI=1S/C23H19BrN2O/c24-15-6-5-14-10-21-8-7-13-3-1-2-4-16(13)22(12-21)11-18(22)19-23(21,17(14)9-15)26-20(27)25-19/h1-6,9H,7-8,10-12H2,(H2,25,26,27)
InChIKeyPORWGTLNXHRFBY-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.45
Rot. Bonds

About 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one

11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one (PubChem CID 163875757) has the molecular formula C23H19BrN2O and a molecular weight of 419.32 g/mol. Its IUPAC name is 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one.

Molecular Properties

Compound Name11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one
PubChem CID163875757
Molecular FormulaC23H19BrN2O
Molecular Weight419.32 g/mol
Exact Mass418.07
IUPAC Name11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one
SMILESO=C1NC2=C3CC34CC3(CCc5ccccc54)Cc4ccc(Br)cc4C23N1
InChIInChI=1S/C23H19BrN2O/c24-15-6-5-14-10-21-8-7-13-3-1-2-4-16(13)22(12-21)11-18(22)19-23(21,17(14)9-15)26-20(27)25-19/h1-6,9H,7-8,10-12H2,(H2,25,26,27)
InChIKeyPORWGTLNXHRFBY-UHFFFAOYSA-N
XLogP4.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one?
The IUPAC name of 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one (CID 163875757) is 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one.
What is the SMILES notation for 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one?
The canonical SMILES for 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one is O=C1NC2=C3CC34CC3(CCc5ccccc54)Cc4ccc(Br)cc4C23N1.
What is the InChIKey of 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one?
The InChIKey is PORWGTLNXHRFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN2O/c24-15-6-5-14-10-21-8-7-13-3-1-2-4-16(13)22(12-21)11-18(22)19-23(21,17(14)9-15)26-20(27)25-19/h1-6,9H,7-8,10-12H2,(H2,25,26,27).
What are the key properties of 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one?
11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one has a molecular weight of 419.32 g/mol, XLogP of 4.45, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-5,7-diazaheptacyclo[14.8.1.01,3.04,8.08,16.09,14.019,24]pentacosa-3,9(14),10,12,19,21,23-heptaen-6-one is sourced from PubChem (CID 163875757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).