3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C16H15ClN2O2 — CID 103312997

IUPAC3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1ccc(Cl)c(OC2CCc3ccccc3NC2=O)c1
InChIInChI=1S/C16H15ClN2O2/c17-12-7-6-11(18)9-15(12)21-14-8-5-10-3-1-2-4-13(10)19-16(14)20/h1-4,6-7,9,14H,5,8,18H2,(H,19,20)
InChIKeyBMAJDECBCVPHAD-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.25
Rot. Bonds2

About 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103312997) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103312997
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESNc1ccc(Cl)c(OC2CCc3ccccc3NC2=O)c1
InChIInChI=1S/C16H15ClN2O2/c17-12-7-6-11(18)9-15(12)21-14-8-5-10-3-1-2-4-13(10)19-16(14)20/h1-4,6-7,9,14H,5,8,18H2,(H,19,20)
InChIKeyBMAJDECBCVPHAD-UHFFFAOYSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103314556
3-(4-amino-3-fluorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312992
3-(4-bromo-2-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313648
3-(2-fluoro-3-methylphenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 107661976
3-[3-(aminomethyl)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312969
3-[4-(methylamino)phenoxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313850
(3R)-3-(3-chlorophenyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 129404863
3-(4-amino-2-bromophenyl)sulfanyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313711
3-[3-(aminomethyl)pentan-3-yloxy]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103312971
6,11-dihydro-5H-benzo[b][1]benzazepin-3-amine
CID 23876509
3-(3,5-dichloroanilino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313076
3-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 118888512

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103312997) is 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is Nc1ccc(Cl)c(OC2CCc3ccccc3NC2=O)c1.
What is the InChIKey of 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is BMAJDECBCVPHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-12-7-6-11(18)9-15(12)21-14-8-5-10-3-1-2-4-13(10)19-16(14)20/h1-4,6-7,9,14H,5,8,18H2,(H,19,20).
What are the key properties of 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 302.76 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-chlorophenoxy)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103312997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).