8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C28H32ClN3O4 — CID 140531088

IUPAC8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(/C=C/C2CCCCC2)c2ccccn2)O1
InChIInChI=1S/C28H32ClN3O4/c29-22-11-10-21-20(15-17-30-18-28(21)35-25(33)13-14-26(34)36-28)27(22)32-24(23-8-4-5-16-31-23)12-9-19-6-2-1-3-7-19/h4-5,8-12,16,19,24,30,32H,1-3,6-7,13-15,17-18H2/b12-9+
InChIKeyIBKUNICLKDBKDJ-FMIVXFBMSA-N
MW510.03 g/mol
LogP5.20
Rot. Bonds5

About 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140531088) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140531088
Molecular FormulaC28H32ClN3O4
Molecular Weight510.03 g/mol
Exact Mass509.21
IUPAC Name8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(/C=C/C2CCCCC2)c2ccccn2)O1
InChIInChI=1S/C28H32ClN3O4/c29-22-11-10-21-20(15-17-30-18-28(21)35-25(33)13-14-26(34)36-28)27(22)32-24(23-8-4-5-16-31-23)12-9-19-6-2-1-3-7-19/h4-5,8-12,16,19,24,30,32H,1-3,6-7,13-15,17-18H2/b12-9+
InChIKeyIBKUNICLKDBKDJ-FMIVXFBMSA-N
XLogP5.20
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.03
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140531088) is 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]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-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NC(/C=C/C2CCCCC2)c2ccccn2)O1.
What is the InChIKey of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is IBKUNICLKDBKDJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H32ClN3O4/c29-22-11-10-21-20(15-17-30-18-28(21)35-25(33)13-14-26(34)36-28)27(22)32-24(23-8-4-5-16-31-23)12-9-19-6-2-1-3-7-19/h4-5,8-12,16,19,24,30,32H,1-3,6-7,13-15,17-18H2/b12-9+.
What are the key properties of 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 510.03 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[[(E)-3-cyclohexyl-1-pyridin-2-ylprop-2-enyl]amino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140531088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).