2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid

C20H13Br2NO4 — CID 11880472

IUPAC2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C20H13Br2NO4/c21-19-10-5-1-2-6-11(10)20(22,13-8-4-3-7-12(13)19)16-15(19)17(26)23(18(16)27)9-14(24)25/h1-8,15-16H,9H2,(H,24,25)/t15-,16-,19?,20?/m1/s1
InChIKeyPLZFXMBGFOLMTF-JZFKGDSASA-N
MW491.14 g/mol
LogP2.98
Rot. Bonds2

About 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid

2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid (PubChem CID 11880472) has the molecular formula C20H13Br2NO4 and a molecular weight of 491.14 g/mol. Its IUPAC name is 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid.

Molecular Properties

Compound Name2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid
PubChem CID11880472
Molecular FormulaC20H13Br2NO4
Molecular Weight491.14 g/mol
Exact Mass488.92
IUPAC Name2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid
SMILESO=C(O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C20H13Br2NO4/c21-19-10-5-1-2-6-11(10)20(22,13-8-4-3-7-12(13)19)16-15(19)17(26)23(18(16)27)9-14(24)25/h1-8,15-16H,9H2,(H,24,25)/t15-,16-,19?,20?/m1/s1
InChIKeyPLZFXMBGFOLMTF-JZFKGDSASA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.14
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid?
The IUPAC name of 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid (CID 11880472) is 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid.
What is the SMILES notation for 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid?
The canonical SMILES for 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid is O=C(O)CN1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid?
The InChIKey is PLZFXMBGFOLMTF-JZFKGDSASA-N. The full InChI is InChI=1S/C20H13Br2NO4/c21-19-10-5-1-2-6-11(10)20(22,13-8-4-3-7-12(13)19)16-15(19)17(26)23(18(16)27)9-14(24)25/h1-8,15-16H,9H2,(H,24,25)/t15-,16-,19?,20?/m1/s1.
What are the key properties of 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid?
2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid has a molecular weight of 491.14 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetic acid is sourced from PubChem (CID 11880472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).