(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid

C18H14BrNO4 — CID 68676506

IUPAC(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N2c3cc(Br)ccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C18H14BrNO4/c19-10-5-7-15-13(9-10)20-16(21)8-6-12(18(22)23)17(20)11-3-1-2-4-14(11)24-15/h1-5,7,9,12,17H,6,8H2,(H,22,23)/t12-,17-/m0/s1
InChIKeyHDFAWAPONVFTCU-SJCJKPOMSA-N
MW388.22 g/mol
LogP4.12
Rot. Bonds1

About (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid

(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid (PubChem CID 68676506) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid
PubChem CID68676506
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N2c3cc(Br)ccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C18H14BrNO4/c19-10-5-7-15-13(9-10)20-16(21)8-6-12(18(22)23)17(20)11-3-1-2-4-14(11)24-15/h1-5,7,9,12,17H,6,8H2,(H,22,23)/t12-,17-/m0/s1
InChIKeyHDFAWAPONVFTCU-SJCJKPOMSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid?
The IUPAC name of (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid (CID 68676506) is (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid.
What is the SMILES notation for (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid?
The canonical SMILES for (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid is O=C(O)[C@H]1CCC(=O)N2c3cc(Br)ccc3Oc3ccccc3[C@@H]12.
What is the InChIKey of (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid?
The InChIKey is HDFAWAPONVFTCU-SJCJKPOMSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-10-5-7-15-13(9-10)20-16(21)8-6-12(18(22)23)17(20)11-3-1-2-4-14(11)24-15/h1-5,7,9,12,17H,6,8H2,(H,22,23)/t12-,17-/m0/s1.
What are the key properties of (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid?
(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid has a molecular weight of 388.22 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid is sourced from PubChem (CID 68676506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).