(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione

C22H21NO3 — CID 138964833

IUPAC(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione
SMILESO=C1/C=C/C=C(/c2ccccc2)C(=O)Nc2ccccc2CCCCO1
InChIInChI=1S/C22H21NO3/c24-21-15-8-13-19(17-9-2-1-3-10-17)22(25)23-20-14-5-4-11-18(20)12-6-7-16-26-21/h1-5,8-11,13-15H,6-7,12,16H2,(H,23,25)/b15-8+,19-13-
InChIKeyFLDAWLORMJOURR-HHPWFJCQSA-N
MW347.41 g/mol
LogP4.14
Rot. Bonds1

About (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione

(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione (PubChem CID 138964833) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione.

Molecular Properties

Compound Name(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione
PubChem CID138964833
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione
SMILESO=C1/C=C/C=C(/c2ccccc2)C(=O)Nc2ccccc2CCCCO1
InChIInChI=1S/C22H21NO3/c24-21-15-8-13-19(17-9-2-1-3-10-17)22(25)23-20-14-5-4-11-18(20)12-6-7-16-26-21/h1-5,8-11,13-15H,6-7,12,16H2,(H,23,25)/b15-8+,19-13-
InChIKeyFLDAWLORMJOURR-HHPWFJCQSA-N
XLogP4.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethane;5,10,11,12-tetrahydrobenzo[b][1]benzazocine
CID 142101611
6,11-dihydrobenzo[c][1,5]benzoxazocin-12-one
CID 11775838
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
2,9-diazatricyclo[12.4.0.03,8]octadeca-1(18),3,5,7,14,16-hexaene
CID 102232178
1,3,4,5-tetrahydro-1-benzazepin-2-one;2,2,2-trifluoroacetic acid
CID 66714584
2-oxatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene
CID 153343499
3,4-dihydro-1H-quinolin-2-one;ethane
CID 90913605
1,1'-biphenyl;cyclooctanone
CID 90108767
2,3,4,5-tetrahydro-1H-1-benzazepine
CID 576503
(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

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione?
The IUPAC name of (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione (CID 138964833) is (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione.
What is the SMILES notation for (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione?
The canonical SMILES for (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione is O=C1/C=C/C=C(/c2ccccc2)C(=O)Nc2ccccc2CCCCO1.
What is the InChIKey of (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione?
The InChIKey is FLDAWLORMJOURR-HHPWFJCQSA-N. The full InChI is InChI=1S/C22H21NO3/c24-21-15-8-13-19(17-9-2-1-3-10-17)22(25)23-20-14-5-4-11-18(20)12-6-7-16-26-21/h1-5,8-11,13-15H,6-7,12,16H2,(H,23,25)/b15-8+,19-13-.
What are the key properties of (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione?
(4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione has a molecular weight of 347.41 g/mol, XLogP of 4.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-4-phenyl-9-oxa-2-azabicyclo[12.4.0]octadeca-1(18),4,6,14,16-pentaene-3,8-dione is sourced from PubChem (CID 138964833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).