propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate

C20H24BrNO5 — CID 71209874

IUPACpropan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
SMILESCOc1cc(Br)c2c3c1OC1CC(O)C=CC31CCN(C(=O)OC(C)C)C2
InChIInChI=1S/C20H24BrNO5/c1-11(2)26-19(24)22-7-6-20-5-4-12(23)8-16(20)27-18-15(25-3)9-14(21)13(10-22)17(18)20/h4-5,9,11-12,16,23H,6-8,10H2,1-3H3
InChIKeyIMNQIHBKGVFHFI-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.53
Rot. Bonds2

About propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate

propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate (PubChem CID 71209874) has the molecular formula C20H24BrNO5 and a molecular weight of 438.32 g/mol. Its IUPAC name is propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
PubChem CID71209874
Molecular FormulaC20H24BrNO5
Molecular Weight438.32 g/mol
Exact Mass437.08
IUPAC Namepropan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate
SMILESCOc1cc(Br)c2c3c1OC1CC(O)C=CC31CCN(C(=O)OC(C)C)C2
InChIInChI=1S/C20H24BrNO5/c1-11(2)26-19(24)22-7-6-20-5-4-12(23)8-16(20)27-18-15(25-3)9-14(21)13(10-22)17(18)20/h4-5,9,11-12,16,23H,6-8,10H2,1-3H3
InChIKeyIMNQIHBKGVFHFI-UHFFFAOYSA-N
XLogP3.53
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate?
The IUPAC name of propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate (CID 71209874) is propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate.
What is the SMILES notation for propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate?
The canonical SMILES for propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate is COc1cc(Br)c2c3c1OC1CC(O)C=CC31CCN(C(=O)OC(C)C)C2.
What is the InChIKey of propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate?
The InChIKey is IMNQIHBKGVFHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO5/c1-11(2)26-19(24)22-7-6-20-5-4-12(23)8-16(20)27-18-15(25-3)9-14(21)13(10-22)17(18)20/h4-5,9,11-12,16,23H,6-8,10H2,1-3H3.
What are the key properties of propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate?
propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate has a molecular weight of 438.32 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-bromo-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraene-4-carboxylate is sourced from PubChem (CID 71209874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).