(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

C21H17N3O3S — CID 110211084

IUPAC(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCC12N=c3s/c(=C\c4ccccc4)c(=O)n3C(c3ccccc3O1)C2C(N)=O
InChIInChI=1S/C21H17N3O3S/c1-21-16(18(22)25)17(13-9-5-6-10-14(13)27-21)24-19(26)15(28-20(24)23-21)11-12-7-3-2-4-8-12/h2-11,16-17H,1H3,(H2,22,25)/b15-11-
InChIKeyFYAXMJNYQRJAFG-PTNGSMBKSA-N
MW391.45 g/mol
LogP1.17
Rot. Bonds2

About (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide

(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (PubChem CID 110211084) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.

Molecular Properties

Compound Name(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
PubChem CID110211084
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
SMILESCC12N=c3s/c(=C\c4ccccc4)c(=O)n3C(c3ccccc3O1)C2C(N)=O
InChIInChI=1S/C21H17N3O3S/c1-21-16(18(22)25)17(13-9-5-6-10-14(13)27-21)24-19(26)15(28-20(24)23-21)11-12-7-3-2-4-8-12/h2-11,16-17H,1H3,(H2,22,25)/b15-11-
InChIKeyFYAXMJNYQRJAFG-PTNGSMBKSA-N
XLogP1.17
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide 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

(1R,9S,13Z,16R)-16-acetyl-13-benzylidene-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98149127
(1R,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98772208
(1S,9R,13Z,16S)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98312051
(13Z)-13-(furan-2-ylmethylidene)-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 53491304
(1S,9R,13Z,16R)-16-acetyl-13-[(4-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 98399328
(1S,9S,13E,16R)-16-acetyl-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 28695357
13-[[2-(difluoromethoxy)phenyl]methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 71831007
methyl (13E)-13-[(4-fluorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 6105607
methyl 13-[(4-bromophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 71834053
methyl (1S,9S,13Z,16R)-13-[(4-chlorophenyl)methylidene]-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxylate
CID 51707248
(1S,9R,13Z,16R)-16-acetyl-13-[(3-fluorophenyl)methylidene]-9-methyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraen-14-one
CID 99853913
(1S,9R,13Z,16S)-13-[[4-(dimethylamino)phenyl]methylidene]-9-methyl-14-oxo-N-phenyl-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide
CID 98153632

Frequently Asked Questions

What is the IUPAC name of (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The IUPAC name of (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide (CID 110211084) is (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide.
What is the SMILES notation for (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The canonical SMILES for (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is CC12N=c3s/c(=C\c4ccccc4)c(=O)n3C(c3ccccc3O1)C2C(N)=O.
What is the InChIKey of (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
The InChIKey is FYAXMJNYQRJAFG-PTNGSMBKSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-21-16(18(22)25)17(13-9-5-6-10-14(13)27-21)24-19(26)15(28-20(24)23-21)11-12-7-3-2-4-8-12/h2-11,16-17H,1H3,(H2,22,25)/b15-11-.
What are the key properties of (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide?
(13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-13-benzylidene-9-methyl-14-oxo-8-oxa-12-thia-10,15-diazatetracyclo[7.6.1.02,7.011,15]hexadeca-2,4,6,10-tetraene-16-carboxamide is sourced from PubChem (CID 110211084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).