8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C28H32ClN3O6 — CID 140534955

IUPAC8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(OCC(=O)N3CCCCC3)cc2)O1
InChIInChI=1S/C28H32ClN3O6/c29-23-9-8-22-21(12-13-30-18-28(22)37-25(34)10-11-26(35)38-28)27(23)31-16-19-4-6-20(7-5-19)36-17-24(33)32-14-2-1-3-15-32/h4-9,30-31H,1-3,10-18H2
InChIKeyYBEVJPMUYDWBAH-UHFFFAOYSA-N
MW542.03 g/mol
LogP3.52
Rot. Bonds6

About 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534955) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534955
Molecular FormulaC28H32ClN3O6
Molecular Weight542.03 g/mol
Exact Mass541.20
IUPAC Name8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(OCC(=O)N3CCCCC3)cc2)O1
InChIInChI=1S/C28H32ClN3O6/c29-23-9-8-22-21(12-13-30-18-28(22)37-25(34)10-11-26(35)38-28)27(23)31-16-19-4-6-20(7-5-19)36-17-24(33)32-14-2-1-3-15-32/h4-9,30-31H,1-3,10-18H2
InChIKeyYBEVJPMUYDWBAH-UHFFFAOYSA-N
XLogP3.52
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Related Compounds

8-chloro-9-[[4-(3,3-dimethyl-2-oxobutoxy)phenyl]methylsulfanyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534768
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-N-(4,4,4-trifluorobutan-2-yl)benzamide
CID 140534949
8-chloro-9-[[4-[2-(cyclopropylmethylamino)pyrimidin-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140531062
8-chloro-9-[[4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140531076
8-chloro-9-[[4-[2-(3,3,3-trifluoropropylamino)-1,3-thiazol-4-yl]phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140531074
8-chloro-9-[[4-(3,3,4,4,4-pentafluorobutan-2-yloxy)-2-pyridinyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140534870
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
CID 140527404
butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67463495
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495555
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501

Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534955) is 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(OCC(=O)N3CCCCC3)cc2)O1.
What is the InChIKey of 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is YBEVJPMUYDWBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c29-23-9-8-22-21(12-13-30-18-28(22)37-25(34)10-11-26(35)38-28)27(23)31-16-19-4-6-20(7-5-19)36-17-24(33)32-14-2-1-3-15-32/h4-9,30-31H,1-3,10-18H2.
What are the key properties of 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 542.03 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).