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

C18H23ClN2O5 — CID 140534804

IUPAC8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCCOCCNc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C18H23ClN2O5/c1-2-24-10-9-21-17-12-7-8-20-11-18(13(12)3-4-14(17)19)25-15(22)5-6-16(23)26-18/h3-4,20-21H,2,5-11H2,1H3
InChIKeyBFJPMLWCLBGJFU-UHFFFAOYSA-N
MW382.84 g/mol
LogP1.97
Rot. Bonds5

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

8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534804) has the molecular formula C18H23ClN2O5 and a molecular weight of 382.84 g/mol. Its IUPAC name is 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534804
Molecular FormulaC18H23ClN2O5
Molecular Weight382.84 g/mol
Exact Mass382.13
IUPAC Name8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCCOCCNc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C18H23ClN2O5/c1-2-24-10-9-21-17-12-7-8-20-11-18(13(12)3-4-14(17)19)25-15(22)5-6-16(23)26-18/h3-4,20-21H,2,5-11H2,1H3
InChIKeyBFJPMLWCLBGJFU-UHFFFAOYSA-N
XLogP1.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.84
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534804) is 8-chloro-9-(2-ethoxyethylamino)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-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CCOCCNc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1.
What is the InChIKey of 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is BFJPMLWCLBGJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O5/c1-2-24-10-9-21-17-12-7-8-20-11-18(13(12)3-4-14(17)19)25-15(22)5-6-16(23)26-18/h3-4,20-21H,2,5-11H2,1H3.
What are the key properties of 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 382.84 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-(2-ethoxyethylamino)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).