3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one

C24H23NO2 — CID 90688171

IUPAC3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESO=C1C=C(Oc2ccccc2)c2cc(C3=NCCCC=C3)ccc2CCC1
InChIInChI=1S/C24H23NO2/c26-20-9-7-8-18-13-14-19(23-12-5-2-6-15-25-23)16-22(18)24(17-20)27-21-10-3-1-4-11-21/h1,3-5,10-14,16-17H,2,6-9,15H2
InChIKeyIBEHPZNATLLJOK-UHFFFAOYSA-N
MW357.45 g/mol
LogP5.15
Rot. Bonds3

About 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one

3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one (PubChem CID 90688171) has the molecular formula C24H23NO2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
PubChem CID90688171
Molecular FormulaC24H23NO2
Molecular Weight357.45 g/mol
Exact Mass357.17
IUPAC Name3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
SMILESO=C1C=C(Oc2ccccc2)c2cc(C3=NCCCC=C3)ccc2CCC1
InChIInChI=1S/C24H23NO2/c26-20-9-7-8-18-13-14-19(23-12-5-2-6-15-25-23)16-22(18)24(17-20)27-21-10-3-1-4-11-21/h1,3-5,10-14,16-17H,2,6-9,15H2
InChIKeyIBEHPZNATLLJOK-UHFFFAOYSA-N
XLogP5.15
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.45
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 91239869
5-[3-(3-aminophenyl)phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90797617
2-(2-ethyl-2,3-dihydropyridin-5-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90745796
5-[3-[4-[3-[4-(3-pyridin-4-ylpropyl)cycloheptyl]propyl]phenyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 90752879
(5E)-5-[3-[6-(azocan-4-yl)-3-pyridinyl]phenoxy]-9,10-dihydro-8H-benzo[8]annulen-7-one
CID 143958104
3-phenoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62730603
5-[4-(1,1-difluoroethoxy)phenoxy]-8,9-dihydrobenzo[7]annulen-7-one
CID 91010644
4-methoxy-5-phenoxycyclohexa-3,5-diene-1,2-dione
CID 11075208
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
4-[4-(4-fluorophenyl)phenoxy]-1H-naphthalen-2-one
CID 143958162
3-(5-fluoro-3-pyridinyl)-1-[8-(5-phenoxy-3-pyridinyl)-4,5-dihydro-3H-2-benzazepin-1-yl]propan-1-one
CID 123294640
N-(7-phenyl-3,4-dihydro-2H-naphthalen-1-ylidene)hydroxylamine
CID 58794270

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one?
The IUPAC name of 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one (CID 90688171) is 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one.
What is the SMILES notation for 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one?
The canonical SMILES for 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one is O=C1C=C(Oc2ccccc2)c2cc(C3=NCCCC=C3)ccc2CCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one?
The InChIKey is IBEHPZNATLLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2/c26-20-9-7-8-18-13-14-19(23-12-5-2-6-15-25-23)16-22(18)24(17-20)27-21-10-3-1-4-11-21/h1,3-5,10-14,16-17H,2,6-9,15H2.
What are the key properties of 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one?
3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one has a molecular weight of 357.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-azepin-7-yl)-5-phenoxy-9,10-dihydro-8H-benzo[8]annulen-7-one is sourced from PubChem (CID 90688171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).