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

C22H22ClFN2O4 — CID 140534773

IUPAC8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCN(Cc1cccc(F)c1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C22H22ClFN2O4/c1-26(12-14-3-2-4-15(24)11-14)21-16-9-10-25-13-22(17(16)5-6-18(21)23)29-19(27)7-8-20(28)30-22/h2-6,11,25H,7-10,12-13H2,1H3
InChIKeyGWIBGYSCCQPJFQ-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.29
Rot. Bonds3

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

8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534773) has the molecular formula C22H22ClFN2O4 and a molecular weight of 432.88 g/mol. Its IUPAC name is 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534773
Molecular FormulaC22H22ClFN2O4
Molecular Weight432.88 g/mol
Exact Mass432.13
IUPAC Name8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESCN(Cc1cccc(F)c1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1
InChIInChI=1S/C22H22ClFN2O4/c1-26(12-14-3-2-4-15(24)11-14)21-16-9-10-25-13-22(17(16)5-6-18(21)23)29-19(27)7-8-20(28)30-22/h2-6,11,25H,7-10,12-13H2,1H3
InChIKeyGWIBGYSCCQPJFQ-UHFFFAOYSA-N
XLogP3.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534773) is 8-chloro-9-[(3-fluorophenyl)methyl-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-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is CN(Cc1cccc(F)c1)c1c(Cl)ccc2c1CCNCC21OC(=O)CCC(=O)O1.
What is the InChIKey of 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is GWIBGYSCCQPJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4/c1-26(12-14-3-2-4-15(24)11-14)21-16-9-10-25-13-22(17(16)5-6-18(21)23)29-19(27)7-8-20(28)30-22/h2-6,11,25H,7-10,12-13H2,1H3.
What are the key properties of 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(3-fluorophenyl)methyl-methylamino]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 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(3-fluorophenyl)methyl-methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).