8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C21H21ClN2O4 — CID 140527404

IUPAC8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3CCc2ccncc2)O1
InChIInChI=1S/C21H21ClN2O4/c22-18-4-3-17-15(16(18)2-1-14-7-10-23-11-8-14)9-12-24-13-21(17)27-19(25)5-6-20(26)28-21/h3-4,7-8,10-11,24H,1-2,5-6,9,12-13H2
InChIKeyWTYZEKAUMNGXRX-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.70
Rot. Bonds3

About 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140527404) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140527404
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3CCc2ccncc2)O1
InChIInChI=1S/C21H21ClN2O4/c22-18-4-3-17-15(16(18)2-1-14-7-10-23-11-8-14)9-12-24-13-21(17)27-19(25)5-6-20(26)28-21/h3-4,7-8,10-11,24H,1-2,5-6,9,12-13H2
InChIKeyWTYZEKAUMNGXRX-UHFFFAOYSA-N
XLogP2.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 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) is 8-chloro-9-(2-pyridin-4-ylethyl)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-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3CCc2ccncc2)O1.
What is the InChIKey of 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is WTYZEKAUMNGXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c22-18-4-3-17-15(16(18)2-1-14-7-10-23-11-8-14)9-12-24-13-21(17)27-19(25)5-6-20(26)28-21/h3-4,7-8,10-11,24H,1-2,5-6,9,12-13H2.
What are the key properties of 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 400.86 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-(2-pyridin-4-ylethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140527404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).