8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one

C16H10ClF2NO — CID 67505494

IUPAC8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one
SMILESO=C1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H10ClF2NO/c17-9-4-5-10-11(8-9)16(20-7-6-14(10)21)15-12(18)2-1-3-13(15)19/h1-5,8H,6-7H2
InChIKeyKCGBUPVPMPYCCF-UHFFFAOYSA-N
MW305.71 g/mol
LogP4.04
Rot. Bonds1

About 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one

8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one (PubChem CID 67505494) has the molecular formula C16H10ClF2NO and a molecular weight of 305.71 g/mol. Its IUPAC name is 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one
PubChem CID67505494
Molecular FormulaC16H10ClF2NO
Molecular Weight305.71 g/mol
Exact Mass305.04
IUPAC Name8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one
SMILESO=C1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C16H10ClF2NO/c17-9-4-5-10-11(8-9)16(20-7-6-14(10)21)15-12(18)2-1-3-13(15)19/h1-5,8H,6-7H2
InChIKeyKCGBUPVPMPYCCF-UHFFFAOYSA-N
XLogP4.04
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one?
The IUPAC name of 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one (CID 67505494) is 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one.
What is the SMILES notation for 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one?
The canonical SMILES for 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one is O=C1CCN=C(c2c(F)cccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one?
The InChIKey is KCGBUPVPMPYCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2NO/c17-9-4-5-10-11(8-9)16(20-7-6-14(10)21)15-12(18)2-1-3-13(15)19/h1-5,8H,6-7H2.
What are the key properties of 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one?
8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one has a molecular weight of 305.71 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-difluorophenyl)-3,4-dihydro-2-benzazepin-5-one is sourced from PubChem (CID 67505494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).