(8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one

C20H18BrN5O2 — CID 138458649

IUPAC(8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(Br)cc21
InChIInChI=1S/C20H18BrN5O2/c21-14-8-9-17-15(12-14)20(27)24-18-7-5-6-16(23-18)19-25-22-13-26(19)10-3-1-2-4-11-28-17/h1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27)/b3-1-
InChIKeyWOEUTCJXOUXZSP-IWQZZHSRSA-N
MW440.30 g/mol
LogP4.08
Rot. Bonds

About (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one

(8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one (PubChem CID 138458649) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one.

Molecular Properties

Compound Name(8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
PubChem CID138458649
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name(8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one
SMILESO=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(Br)cc21
InChIInChI=1S/C20H18BrN5O2/c21-14-8-9-17-15(12-14)20(27)24-18-7-5-6-16(23-18)19-25-22-13-26(19)10-3-1-2-4-11-28-17/h1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27)/b3-1-
InChIKeyWOEUTCJXOUXZSP-IWQZZHSRSA-N
XLogP4.08
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
The IUPAC name of (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one (CID 138458649) is (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one.
What is the SMILES notation for (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
The canonical SMILES for (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one is O=C1Nc2cccc(n2)-c2nncn2C/C=C\CCCOc2ccc(Br)cc21.
What is the InChIKey of (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
The InChIKey is WOEUTCJXOUXZSP-IWQZZHSRSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c21-14-8-9-17-15(12-14)20(27)24-18-7-5-6-16(23-18)19-25-22-13-26(19)10-3-1-2-4-11-28-17/h1,3,5-9,12-13H,2,4,10-11H2,(H,23,24,27)/b3-1-.
What are the key properties of (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one?
(8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one has a molecular weight of 440.30 g/mol, XLogP of 4.08, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-17-bromo-13-oxa-3,4,6,21,26-pentazatetracyclo[20.3.1.02,6.014,19]hexacosa-1(26),2,4,8,14(19),15,17,22,24-nonaen-20-one is sourced from PubChem (CID 138458649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).