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

C24H21ClN2O4 — CID 140527400

IUPAC8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3-c2c[nH]cc2-c2ccccc2)O1
InChIInChI=1S/C24H21ClN2O4/c25-20-7-6-19-16(10-11-26-14-24(19)30-21(28)8-9-22(29)31-24)23(20)18-13-27-12-17(18)15-4-2-1-3-5-15/h1-7,12-13,26-27H,8-11,14H2
InChIKeyYCDUNNJOZHDYKX-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.18
Rot. Bonds2

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

8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140527400) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140527400
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3-c2c[nH]cc2-c2ccccc2)O1
InChIInChI=1S/C24H21ClN2O4/c25-20-7-6-19-16(10-11-26-14-24(19)30-21(28)8-9-22(29)31-24)23(20)18-13-27-12-17(18)15-4-2-1-3-5-15/h1-7,12-13,26-27H,8-11,14H2
InChIKeyYCDUNNJOZHDYKX-UHFFFAOYSA-N
XLogP4.18
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140527400) is 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)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-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3-c2c[nH]cc2-c2ccccc2)O1.
What is the InChIKey of 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is YCDUNNJOZHDYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c25-20-7-6-19-16(10-11-26-14-24(19)30-21(28)8-9-22(29)31-24)23(20)18-13-27-12-17(18)15-4-2-1-3-5-15/h1-7,12-13,26-27H,8-11,14H2.
What are the key properties of 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 436.90 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-(4-phenyl-1H-pyrrol-3-yl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140527400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).