4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile

C27H25N3O2S — CID 145355990

IUPAC4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile
SMILESC=C/C=C(\C=C/C)SCCN1Cc2ccccc2C2OC(c3ccc(C#N)cc3)=NC2C1=O
InChIInChI=1S/C27H25N3O2S/c1-3-7-22(8-4-2)33-16-15-30-18-21-9-5-6-10-23(21)25-24(27(30)31)29-26(32-25)20-13-11-19(17-28)12-14-20/h3-14,24-25H,1,15-16,18H2,2H3/b8-4-,22-7+
InChIKeyAPSZZDQWCRPDEZ-WRXUCBFUSA-N
MW455.58 g/mol
LogP5.17
Rot. Bonds7

About 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile

4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile (PubChem CID 145355990) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile
PubChem CID145355990
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Name4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile
SMILESC=C/C=C(\C=C/C)SCCN1Cc2ccccc2C2OC(c3ccc(C#N)cc3)=NC2C1=O
InChIInChI=1S/C27H25N3O2S/c1-3-7-22(8-4-2)33-16-15-30-18-21-9-5-6-10-23(21)25-24(27(30)31)29-26(32-25)20-13-11-19(17-28)12-14-20/h3-14,24-25H,1,15-16,18H2,2H3/b8-4-,22-7+
InChIKeyAPSZZDQWCRPDEZ-WRXUCBFUSA-N
XLogP5.17
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile (CID 145355990) is 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile is C=C/C=C(\C=C/C)SCCN1Cc2ccccc2C2OC(c3ccc(C#N)cc3)=NC2C1=O.
What is the InChIKey of 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
The InChIKey is APSZZDQWCRPDEZ-WRXUCBFUSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-3-7-22(8-4-2)33-16-15-30-18-21-9-5-6-10-23(21)25-24(27(30)31)29-26(32-25)20-13-11-19(17-28)12-14-20/h3-14,24-25H,1,15-16,18H2,2H3/b8-4-,22-7+.
What are the key properties of 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile?
4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile has a molecular weight of 455.58 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]sulfanylethyl]-4-oxo-6,10b-dihydro-3aH-[1,3]oxazolo[4,5-d][2]benzazepin-2-yl]benzonitrile is sourced from PubChem (CID 145355990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).