(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C27H22N2O2 — CID 90979077

IUPAC(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESC=Cc1cccc(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)c1
InChIInChI=1S/C27H22N2O2/c1-2-19-6-5-8-22(14-19)27(30)29-12-13-31-26-11-10-20(15-24(26)18-29)23-16-21-7-3-4-9-25(21)28-17-23/h2-11,14-17H,1,12-13,18H2
InChIKeyYVRQQGXCMVEBGW-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.58
Rot. Bonds3

About (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 90979077) has the molecular formula C27H22N2O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID90979077
Molecular FormulaC27H22N2O2
Molecular Weight406.49 g/mol
Exact Mass406.17
IUPAC Name(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESC=Cc1cccc(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)c1
InChIInChI=1S/C27H22N2O2/c1-2-19-6-5-8-22(14-19)27(30)29-12-13-31-26-11-10-20(15-24(26)18-29)23-16-21-7-3-4-9-25(21)28-17-23/h2-11,14-17H,1,12-13,18H2
InChIKeyYVRQQGXCMVEBGW-UHFFFAOYSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 90979077) is (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is C=Cc1cccc(C(=O)N2CCOc3ccc(-c4cnc5ccccc5c4)cc3C2)c1.
What is the InChIKey of (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is YVRQQGXCMVEBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O2/c1-2-19-6-5-8-22(14-19)27(30)29-12-13-31-26-11-10-20(15-24(26)18-29)23-16-21-7-3-4-9-25(21)28-17-23/h2-11,14-17H,1,12-13,18H2.
What are the key properties of (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 406.49 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenylphenyl)-(7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 90979077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).