(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione

C21H31N3O3 — CID 167805516

IUPAC(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione
SMILESCN1CCCCCCNC(=O)CCNC/C=C\COc2ccccc2C1=O
InChIInChI=1S/C21H31N3O3/c1-24-16-8-3-2-6-14-23-20(25)12-15-22-13-7-9-17-27-19-11-5-4-10-18(19)21(24)26/h4-5,7,9-11,22H,2-3,6,8,12-17H2,1H3,(H,23,25)/b9-7-
InChIKeyASCAZIQJOVLQLS-CLFYSBASSA-N
MW373.50 g/mol
LogP2.36
Rot. Bonds

About (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione

(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione (PubChem CID 167805516) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione.

Molecular Properties

Compound Name(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione
PubChem CID167805516
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione
SMILESCN1CCCCCCNC(=O)CCNC/C=C\COc2ccccc2C1=O
InChIInChI=1S/C21H31N3O3/c1-24-16-8-3-2-6-14-23-20(25)12-15-22-13-7-9-17-27-19-11-5-4-10-18(19)21(24)26/h4-5,7,9-11,22H,2-3,6,8,12-17H2,1H3,(H,23,25)/b9-7-
InChIKeyASCAZIQJOVLQLS-CLFYSBASSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-2,7-dioxa-15,19-diazatricyclo[19.4.0.08,13]pentacosa-1(25),4,8,10,12,21,23-heptaene-14,20-dione
CID 177446883
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4R)-4-benzyl-5-(2-bromobenzoyl)-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 110062808
8,13-dioxatricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,10,14,16-heptaene
CID 174046531
2,15-dioxa-5,12-diazabicyclo[14.4.0]icosa-1(20),16,18-triene-4,13-dione
CID 102178330
(4R)-4-benzyl-12-methyl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133069787
(4S)-10-methyl-4-propan-2-yl-5-(2-thiophen-2-ylacetyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133069971
(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079660
1-methylpiperidin-2-one;piperidin-2-one
CID 137374388
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133076474
(4R)-4-benzyl-5-hexanoyl-11-methyl-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133072488

Frequently Asked Questions

What is the IUPAC name of (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione?
The IUPAC name of (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione (CID 167805516) is (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione.
What is the SMILES notation for (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione?
The canonical SMILES for (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione is CN1CCCCCCNC(=O)CCNC/C=C\COc2ccccc2C1=O.
What is the InChIKey of (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione?
The InChIKey is ASCAZIQJOVLQLS-CLFYSBASSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-24-16-8-3-2-6-14-23-20(25)12-15-22-13-7-9-17-27-19-11-5-4-10-18(19)21(24)26/h4-5,7,9-11,22H,2-3,6,8,12-17H2,1H3,(H,23,25)/b9-7-.
What are the key properties of (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione?
(4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione has a molecular weight of 373.50 g/mol, XLogP of 2.36, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-18-methyl-2-oxa-7,11,18-triazabicyclo[18.4.0]tetracosa-1(24),4,20,22-tetraene-10,19-dione is sourced from PubChem (CID 167805516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).