(3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C19H19BrN2O4 — CID 58373217

IUPAC(3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCO[C@H]2Cn3cc(Br)c(=O)c(OCc4ccccc4)c3C(=O)N12
InChIInChI=1S/C19H19BrN2O4/c1-12-7-8-25-15-10-21-9-14(20)17(23)18(16(21)19(24)22(12)15)26-11-13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3/t12-,15+/m1/s1
InChIKeyXKXSSMSOAWHOLM-DOMZBBRYSA-N
MW419.28 g/mol
LogP2.78
Rot. Bonds3

About (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 58373217) has the molecular formula C19H19BrN2O4 and a molecular weight of 419.28 g/mol. Its IUPAC name is (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID58373217
Molecular FormulaC19H19BrN2O4
Molecular Weight419.28 g/mol
Exact Mass418.05
IUPAC Name(3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1CCO[C@H]2Cn3cc(Br)c(=O)c(OCc4ccccc4)c3C(=O)N12
InChIInChI=1S/C19H19BrN2O4/c1-12-7-8-25-15-10-21-9-14(20)17(23)18(16(21)19(24)22(12)15)26-11-13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3/t12-,15+/m1/s1
InChIKeyXKXSSMSOAWHOLM-DOMZBBRYSA-N
XLogP2.78
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 58373217) is (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1CCO[C@H]2Cn3cc(Br)c(=O)c(OCc4ccccc4)c3C(=O)N12.
What is the InChIKey of (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is XKXSSMSOAWHOLM-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H19BrN2O4/c1-12-7-8-25-15-10-21-9-14(20)17(23)18(16(21)19(24)22(12)15)26-11-13-5-3-2-4-6-13/h2-6,9,12,15H,7-8,10-11H2,1H3/t12-,15+/m1/s1.
What are the key properties of (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 419.28 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-13-bromo-7-methyl-11-phenylmethoxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 58373217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).