1H-1-benzazepine;1,3-diphenylprop-2-en-1-one

C25H21NO — CID 175114549

IUPAC1H-1-benzazepine;1,3-diphenylprop-2-en-1-one
SMILESC1=CNc2ccccc2C=C1.O=C(C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O.C10H9N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-7-10-9(5-1)6-3-4-8-11-10/h1-12H;1-8,11H
InChIKeyCORDIWVPEIOWBH-UHFFFAOYSA-N
MW351.45 g/mol
LogP6.22
Rot. Bonds3

About 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one

1H-1-benzazepine;1,3-diphenylprop-2-en-1-one (PubChem CID 175114549) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name1H-1-benzazepine;1,3-diphenylprop-2-en-1-one
PubChem CID175114549
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC Name1H-1-benzazepine;1,3-diphenylprop-2-en-1-one
SMILESC1=CNc2ccccc2C=C1.O=C(C=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C15H12O.C10H9N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-7-10-9(5-1)6-3-4-8-11-10/h1-12H;1-8,11H
InChIKeyCORDIWVPEIOWBH-UHFFFAOYSA-N
XLogP6.22
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
1H-1-benzazepine;2,2,2-trifluoroacetic acid
CID 18697798
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
1,3-diphenylprop-2-en-1-one;1H-pyrrole
CID 70390442
dihydroxy(oxo)phosphanium;(E)-1,3-diphenylprop-2-en-1-one
CID 174799278
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
bis((E)-1,3-diphenylprop-2-en-1-one);sulfane;2H-triazole
CID 174956941
(E)-1-[3,5-bis[(E)-3-phenylprop-2-enoyl]phenyl]-3-phenylprop-2-en-1-one
CID 639832
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701
(E)-1-(3-hydroxyphenyl)-3-phenylprop-2-en-1-one
CID 5356382

Frequently Asked Questions

What is the IUPAC name of 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one?
The IUPAC name of 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one (CID 175114549) is 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one?
The canonical SMILES for 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one is C1=CNc2ccccc2C=C1.O=C(C=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one?
The InChIKey is CORDIWVPEIOWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O.C10H9N/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13;1-2-7-10-9(5-1)6-3-4-8-11-10/h1-12H;1-8,11H.
What are the key properties of 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one?
1H-1-benzazepine;1,3-diphenylprop-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-1-benzazepine;1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 175114549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).