8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one

C14H14ClN3O — CID 67394016

IUPAC8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one
SMILESO=C1Cc2ccc(Cl)cc2CCN1Cc1cnc[nH]1
InChIInChI=1S/C14H14ClN3O/c15-12-2-1-10-6-14(19)18(4-3-11(10)5-12)8-13-7-16-9-17-13/h1-2,5,7,9H,3-4,6,8H2,(H,16,17)
InChIKeyWZMUTJPUXRJDLU-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.19
Rot. Bonds2

About 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one

8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one (PubChem CID 67394016) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one.

Molecular Properties

Compound Name8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one
PubChem CID67394016
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one
SMILESO=C1Cc2ccc(Cl)cc2CCN1Cc1cnc[nH]1
InChIInChI=1S/C14H14ClN3O/c15-12-2-1-10-6-14(19)18(4-3-11(10)5-12)8-13-7-16-9-17-13/h1-2,5,7,9H,3-4,6,8H2,(H,16,17)
InChIKeyWZMUTJPUXRJDLU-UHFFFAOYSA-N
XLogP2.19
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-1-(1H-imidazol-5-ylmethyl)indole;1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindole
CID 158964409
1-(1H-imidazol-5-ylmethyl)-6-(4-methylphenyl)-2,3-dihydroindole
CID 59435409
1-(1H-imidazol-5-ylmethyl)-6-methoxy-2,3-dihydroindole
CID 24951528
6-(2-fluorophenyl)-1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindole
CID 59435439
1-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydroindole-6-carboxamide
CID 59468734
5-chloro-1-(1H-imidazol-5-ylmethyl)-2-methyl-2,3-dihydroindole
CID 24951525
1-(1H-imidazol-5-ylmethyl)-5-methoxy-2,3-dihydroindole
CID 24951527
1-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-3-methylurea
CID 59468844
5-fluoro-1-(1H-imidazol-5-ylmethyl)-6-methylsulfonyl-2,3-dihydroindole
CID 59468899
1-(1H-imidazol-5-ylmethyl)-6-thiophen-2-yl-2,3-dihydroindole
CID 59435411
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790
N-[2-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]phenyl]methanesulfonamide
CID 59435406

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
The IUPAC name of 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one (CID 67394016) is 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one.
What is the SMILES notation for 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
The canonical SMILES for 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one is O=C1Cc2ccc(Cl)cc2CCN1Cc1cnc[nH]1.
What is the InChIKey of 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
The InChIKey is WZMUTJPUXRJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c15-12-2-1-10-6-14(19)18(4-3-11(10)5-12)8-13-7-16-9-17-13/h1-2,5,7,9H,3-4,6,8H2,(H,16,17).
What are the key properties of 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one?
8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one has a molecular weight of 275.74 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(1H-imidazol-5-ylmethyl)-2,5-dihydro-1H-3-benzazepin-4-one is sourced from PubChem (CID 67394016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).