(3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one

C21H22N2O3 — CID 172966504

IUPAC(3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one
SMILESC=C1OCCCCCOC(=O)/C(c2ccccc2)=N\Nc2ccccc21
InChIInChI=1S/C21H22N2O3/c1-16-18-12-6-7-13-19(18)22-23-20(17-10-4-2-5-11-17)21(24)26-15-9-3-8-14-25-16/h2,4-7,10-13,22H,1,3,8-9,14-15H2/b23-20-
InChIKeyFCROZDRVQQTGBB-ATJXCDBQSA-N
MW350.42 g/mol
LogP4.22
Rot. Bonds1

About (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one

(3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one (PubChem CID 172966504) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one.

Molecular Properties

Compound Name(3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one
PubChem CID172966504
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one
SMILESC=C1OCCCCCOC(=O)/C(c2ccccc2)=N\Nc2ccccc21
InChIInChI=1S/C21H22N2O3/c1-16-18-12-6-7-13-19(18)22-23-20(17-10-4-2-5-11-17)21(24)26-15-9-3-8-14-25-16/h2,4-7,10-13,22H,1,3,8-9,14-15H2/b23-20-
InChIKeyFCROZDRVQQTGBB-ATJXCDBQSA-N
XLogP4.22
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one with MolForge

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Related Compounds

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CID 102529625
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CID 174666774
2,7,16,21-tetraoxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene-8,15-dione
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4-benzylidene-3-phenyl-1H-pyrazol-5-one
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CID 72551303
4-phenyl-3,10-dihydrofuro[3,4-b][1,5]benzodiazepin-1-one
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(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione
CID 138964833
cyclohexane;3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 66700297

Frequently Asked Questions

What is the IUPAC name of (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one?
The IUPAC name of (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one (CID 172966504) is (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one.
What is the SMILES notation for (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one?
The canonical SMILES for (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one is C=C1OCCCCCOC(=O)/C(c2ccccc2)=N\Nc2ccccc21.
What is the InChIKey of (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one?
The InChIKey is FCROZDRVQQTGBB-ATJXCDBQSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-16-18-12-6-7-13-19(18)22-23-20(17-10-4-2-5-11-17)21(24)26-15-9-3-8-14-25-16/h2,4-7,10-13,22H,1,3,8-9,14-15H2/b23-20-.
What are the key properties of (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one?
(3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one has a molecular weight of 350.42 g/mol, XLogP of 4.22, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-13-methylidene-4-phenyl-6,12-dioxa-2,3-diazabicyclo[12.4.0]octadeca-1(18),3,14,16-tetraen-5-one is sourced from PubChem (CID 172966504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).