4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine

C19H19NO — CID 135023706

IUPAC4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine
SMILESC(=C1OCc2ccccc2N2CCCC12)c1ccccc1
InChIInChI=1S/C19H19NO/c1-2-7-15(8-3-1)13-19-18-11-6-12-20(18)17-10-5-4-9-16(17)14-21-19/h1-5,7-10,13,18H,6,11-12,14H2
InChIKeyBSGSOTYFKVFEJU-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.23
Rot. Bonds1

About 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine

4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 135023706) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID135023706
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine
SMILESC(=C1OCc2ccccc2N2CCCC12)c1ccccc1
InChIInChI=1S/C19H19NO/c1-2-7-15(8-3-1)13-19-18-11-6-12-20(18)17-10-5-4-9-16(17)14-21-19/h1-5,7-10,13,18H,6,11-12,14H2
InChIKeyBSGSOTYFKVFEJU-UHFFFAOYSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine with MolForge

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Related Compounds

(3aS)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepine
CID 162399147
(1E)-1-benzylidene-5,6,7,8-tetrahydropyrrolizin-3-one
CID 12032725
2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]indole
CID 11744913
2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 15506421
10-thia-2-azatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),7(11),8,13,15-pentaene
CID 15506422
9-benzylidene-1,2,3,4,6,7,8,9a-octahydroquinolizine
CID 150295309
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
(NE)-N-[(2R)-2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentylidene]hydroxylamine
CID 98157882
5-benzyl-1,2,3,3a-tetrahydropyrrolo[1,2-a]quinoxalin-4-one
CID 13342088
5-methyl-3-phenyl-4-oxa-14-azatetracyclo[12.4.0.02,6.08,13]octadeca-2,5,8,10,12-pentaene
CID 135060858
1,2-diphenylpyrrolidine;hydrochloride
CID 23512926
3-benzylidene-1-benzofuran
CID 72960863

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine (CID 135023706) is 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine is C(=C1OCc2ccccc2N2CCCC12)c1ccccc1.
What is the InChIKey of 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is BSGSOTYFKVFEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-2-7-15(8-3-1)13-19-18-11-6-12-20(18)17-10-5-4-9-16(17)14-21-19/h1-5,7-10,13,18H,6,11-12,14H2.
What are the key properties of 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine?
4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 277.37 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-2,3,3a,6-tetrahydro-1H-pyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 135023706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).