(4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one

C19H16N4O3 — CID 13381249

IUPAC(4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one
SMILESO=c1c2cc3c(cc2nc2n1CCC/C2=N\Nc1ccccc1)OCO3
InChIInChI=1S/C19H16N4O3/c24-19-13-9-16-17(26-11-25-16)10-15(13)20-18-14(7-4-8-23(18)19)22-21-12-5-2-1-3-6-12/h1-3,5-6,9-10,21H,4,7-8,11H2/b22-14+
InChIKeyWMDOIDHJGCKLOA-HYARGMPZSA-N
MW348.36 g/mol
LogP2.74
Rot. Bonds2

About (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one

(4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one (PubChem CID 13381249) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one.

Molecular Properties

Compound Name(4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one
PubChem CID13381249
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name(4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one
SMILESO=c1c2cc3c(cc2nc2n1CCC/C2=N\Nc1ccccc1)OCO3
InChIInChI=1S/C19H16N4O3/c24-19-13-9-16-17(26-11-25-16)10-15(13)20-18-14(7-4-8-23(18)19)22-21-12-5-2-1-3-6-12/h1-3,5-6,9-10,21H,4,7-8,11H2/b22-14+
InChIKeyWMDOIDHJGCKLOA-HYARGMPZSA-N
XLogP2.74
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6Z)-6-[(4-hydroxyphenyl)hydrazinylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 135747058
(6E)-6-[(4-phenylphenyl)hydrazinylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 13381237
ethyl (6E)-11-oxo-6-(phenylhydrazinylidene)-8,9-dihydro-7H-pyrido[2,1-b]quinazoline-3-carboxylate
CID 13381246
6-hydrazinylidene-11-oxo-8,9-dihydro-7H-pyrido[2,1-b]quinazoline-2-carboxylic acid
CID 70533513
8,9-dihydro-7H-pyrido[2,1-b]quinazoline-6,11-dione
CID 11275922
(1E)-1-[(4-fluorophenyl)hydrazinylidene]-3,4-dihydro-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 134114693
(2Z)-2-(phenylhydrazinylidene)cycloheptan-1-one
CID 152776828
11-phenyl-5,7-dioxa-11,12,20-triazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),9,14,16,18-heptaen-13-one
CID 71722413
6-methyl-7-[(E)-thiophen-2-ylmethylideneamino]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46225703
(1E)-1-[(2-fluorophenyl)hydrazinylidene]-3,4-dihydro-[1,4]oxazino[3,4-b]quinazolin-6-one
CID 134092529
5-(3-chloroanilino)-12,14-dioxa-4-thia-2,6,7-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),2,5,9,11(15)-pentaen-8-one
CID 22424033
1-(benzylamino)-3,4-dihydropyrazino[2,1-b]quinazolin-6-one
CID 101433684

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one?
The IUPAC name of (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one (CID 13381249) is (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one.
What is the SMILES notation for (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one?
The canonical SMILES for (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one is O=c1c2cc3c(cc2nc2n1CCC/C2=N\Nc1ccccc1)OCO3.
What is the InChIKey of (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one?
The InChIKey is WMDOIDHJGCKLOA-HYARGMPZSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-19-13-9-16-17(26-11-25-16)10-15(13)20-18-14(7-4-8-23(18)19)22-21-12-5-2-1-3-6-12/h1-3,5-6,9-10,21H,4,7-8,11H2/b22-14+.
What are the key properties of (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one?
(4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one has a molecular weight of 348.36 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(phenylhydrazinylidene)-13,15-dioxa-2,8-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),2,10,12(16)-tetraen-9-one is sourced from PubChem (CID 13381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).