7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

C23H18Cl2N4O — CID 10071745

IUPAC7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1nc2cnccc2n1-c1ccc(C2CC(=O)Nc3cc(Cl)c(Cl)cc3C2)cc1
InChIInChI=1S/C23H18Cl2N4O/c1-13-27-21-12-26-7-6-22(21)29(13)17-4-2-14(3-5-17)15-8-16-9-18(24)19(25)11-20(16)28-23(30)10-15/h2-7,9,11-12,15H,8,10H2,1H3,(H,28,30)
InChIKeyNFBYUJIXBSLXHC-UHFFFAOYSA-N
MW437.33 g/mol
LogP5.70
Rot. Bonds2

About 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one

7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 10071745) has the molecular formula C23H18Cl2N4O and a molecular weight of 437.33 g/mol. Its IUPAC name is 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID10071745
Molecular FormulaC23H18Cl2N4O
Molecular Weight437.33 g/mol
Exact Mass436.09
IUPAC Name7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESCc1nc2cnccc2n1-c1ccc(C2CC(=O)Nc3cc(Cl)c(Cl)cc3C2)cc1
InChIInChI=1S/C23H18Cl2N4O/c1-13-27-21-12-26-7-6-22(21)29(13)17-4-2-14(3-5-17)15-8-16-9-18(24)19(25)11-20(16)28-23(30)10-15/h2-7,9,11-12,15H,8,10H2,1H3,(H,28,30)
InChIKeyNFBYUJIXBSLXHC-UHFFFAOYSA-N
XLogP5.70
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 10071745) is 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is Cc1nc2cnccc2n1-c1ccc(C2CC(=O)Nc3cc(Cl)c(Cl)cc3C2)cc1.
What is the InChIKey of 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is NFBYUJIXBSLXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O/c1-13-27-21-12-26-7-6-22(21)29(13)17-4-2-14(3-5-17)15-8-16-9-18(24)19(25)11-20(16)28-23(30)10-15/h2-7,9,11-12,15H,8,10H2,1H3,(H,28,30).
What are the key properties of 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one?
7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 437.33 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 10071745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).