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

C26H24ClN3O4 — CID 140534765

IUPAC8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3ccccn3)cc2)O1
InChIInChI=1S/C26H24ClN3O4/c27-21-9-8-20-19(12-14-28-16-26(20)33-23(31)10-11-24(32)34-26)25(21)30-15-17-4-6-18(7-5-17)22-3-1-2-13-29-22/h1-9,13,28,30H,10-12,14-16H2
InChIKeyLPAVXQOSHPFRPG-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.19
Rot. Bonds4

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

8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140534765) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140534765
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3ccccn3)cc2)O1
InChIInChI=1S/C26H24ClN3O4/c27-21-9-8-20-19(12-14-28-16-26(20)33-23(31)10-11-24(32)34-26)25(21)30-15-17-4-6-18(7-5-17)22-3-1-2-13-29-22/h1-9,13,28,30H,10-12,14-16H2
InChIKeyLPAVXQOSHPFRPG-UHFFFAOYSA-N
XLogP4.19
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140534765) is 8-chloro-9-[(4-pyridin-2-ylphenyl)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-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(-c3ccccn3)cc2)O1.
What is the InChIKey of 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is LPAVXQOSHPFRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c27-21-9-8-20-19(12-14-28-16-26(20)33-23(31)10-11-24(32)34-26)25(21)30-15-17-4-6-18(7-5-17)22-3-1-2-13-29-22/h1-9,13,28,30H,10-12,14-16H2.
What are the key properties of 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 477.95 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(4-pyridin-2-ylphenyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140534765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).