9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C25H25BrClN3O2 — CID 44535469

IUPAC9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCN2CCOc3c(Br)cccc3C2=O)CC1
InChIInChI=1S/C25H25BrClN3O2/c1-16-23(19-6-5-18(27)15-22(19)28-16)17-7-9-29(10-8-17)11-12-30-13-14-32-24-20(25(30)31)3-2-4-21(24)26/h2-7,15,28H,8-14H2,1H3
InChIKeyZOMSOXGKTBRFBH-UHFFFAOYSA-N
MW514.85 g/mol
LogP5.52
Rot. Bonds4

About 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one

9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 44535469) has the molecular formula C25H25BrClN3O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID44535469
Molecular FormulaC25H25BrClN3O2
Molecular Weight514.85 g/mol
Exact Mass513.08
IUPAC Name9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCN2CCOc3c(Br)cccc3C2=O)CC1
InChIInChI=1S/C25H25BrClN3O2/c1-16-23(19-6-5-18(27)15-22(19)28-16)17-7-9-29(10-8-17)11-12-30-13-14-32-24-20(25(30)31)3-2-4-21(24)26/h2-7,15,28H,8-14H2,1H3
InChIKeyZOMSOXGKTBRFBH-UHFFFAOYSA-N
XLogP5.52
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 44535469) is 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Cc1[nH]c2cc(Cl)ccc2c1C1=CCN(CCN2CCOc3c(Br)cccc3C2=O)CC1.
What is the InChIKey of 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZOMSOXGKTBRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O2/c1-16-23(19-6-5-18(27)15-22(19)28-16)17-7-9-29(10-8-17)11-12-30-13-14-32-24-20(25(30)31)3-2-4-21(24)26/h2-7,15,28H,8-14H2,1H3.
What are the key properties of 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 514.85 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-4-[2-[4-(6-chloro-2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 44535469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).