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

C22H22ClFN2O4 — CID 140534880

IUPAC8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Nc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1)c1ccccc1F
InChIInChI=1S/C22H22ClFN2O4/c1-13(14-4-2-3-5-18(14)24)26-21-15-10-11-25-12-22(16(15)6-7-17(21)23)29-19(27)8-9-20(28)30-22/h2-7,13,25-26H,8-12H2,1H3
InChIKeyHQQJYLNQQBJDTP-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.83
Rot. Bonds3

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

8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534880) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534880
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCC(Nc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1)c1ccccc1F
InChIInChI=1S/C22H22ClFN2O4/c1-13(14-4-2-3-5-18(14)24)26-21-15-10-11-25-12-22(16(15)6-7-17(21)23)29-19(27)8-9-20(28)30-22/h2-7,13,25-26H,8-12H2,1H3
InChIKeyHQQJYLNQQBJDTP-UHFFFAOYSA-N
XLogP3.83
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534880) is 8-chloro-9-[1-(2-fluorophenyl)ethylamino]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-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CC(Nc1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1)c1ccccc1F.
What is the InChIKey of 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is HQQJYLNQQBJDTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-13(14-4-2-3-5-18(14)24)26-21-15-10-11-25-12-22(16(15)6-7-17(21)23)29-19(27)8-9-20(28)30-22/h2-7,13,25-26H,8-12H2,1H3.
What are the key properties of 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 432.88 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[1-(2-fluorophenyl)ethylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).