(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one

C20H18N4O2 — CID 157129915

IUPAC(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one
SMILESCc1cccc2c1OC/C=C\Cn1cnnc1-c1cccc(n1)CC2=O
InChIInChI=1S/C20H18N4O2/c1-14-6-4-8-16-18(25)12-15-7-5-9-17(22-15)20-23-21-13-24(20)10-2-3-11-26-19(14)16/h2-9,13H,10-12H2,1H3/b3-2-
InChIKeyLJHJRKKWUWHCMX-IHWYPQMZSA-N
MW346.39 g/mol
LogP3.02
Rot. Bonds

About (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one

(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one (PubChem CID 157129915) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one.

Molecular Properties

Compound Name(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one
PubChem CID157129915
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one
SMILESCc1cccc2c1OC/C=C\Cn1cnnc1-c1cccc(n1)CC2=O
InChIInChI=1S/C20H18N4O2/c1-14-6-4-8-16-18(25)12-15-7-5-9-17(22-15)20-23-21-13-24(20)10-2-3-11-26-19(14)16/h2-9,13H,10-12H2,1H3/b3-2-
InChIKeyLJHJRKKWUWHCMX-IHWYPQMZSA-N
XLogP3.02
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one?
The IUPAC name of (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one (CID 157129915) is (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one.
What is the SMILES notation for (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one?
The canonical SMILES for (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one is Cc1cccc2c1OC/C=C\Cn1cnnc1-c1cccc(n1)CC2=O.
What is the InChIKey of (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one?
The InChIKey is LJHJRKKWUWHCMX-IHWYPQMZSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-14-6-4-8-16-18(25)12-15-7-5-9-17(22-15)20-23-21-13-24(20)10-2-3-11-26-19(14)16/h2-9,13H,10-12H2,1H3/b3-2-.
What are the key properties of (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one?
(8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one has a molecular weight of 346.39 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-13-methyl-11-oxa-3,4,6,24-tetrazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(23),2,4,8,12,14,16,20(24),21-nonaen-18-one is sourced from PubChem (CID 157129915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).