9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

C22H20ClN3O5 — CID 140568042

IUPAC9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc3ncoc3c2)O1
InChIInChI=1S/C22H20ClN3O5/c23-16-3-2-15-14(7-8-24-11-22(15)30-19(27)5-6-20(28)31-22)21(16)25-10-13-1-4-17-18(9-13)29-12-26-17/h1-4,9,12,24-25H,5-8,10-11H2
InChIKeyMHECCHMXBSTCIA-UHFFFAOYSA-N
MW441.87 g/mol
LogP3.27
Rot. Bonds3

About 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione

9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140568042) has the molecular formula C22H20ClN3O5 and a molecular weight of 441.87 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140568042
Molecular FormulaC22H20ClN3O5
Molecular Weight441.87 g/mol
Exact Mass441.11
IUPAC Name9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc3ncoc3c2)O1
InChIInChI=1S/C22H20ClN3O5/c23-16-3-2-15-14(7-8-24-11-22(15)30-19(27)5-6-20(28)31-22)21(16)25-10-13-1-4-17-18(9-13)29-12-26-17/h1-4,9,12,24-25H,5-8,10-11H2
InChIKeyMHECCHMXBSTCIA-UHFFFAOYSA-N
XLogP3.27
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140568042) is 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.
What is the SMILES notation for 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc3ncoc3c2)O1.
What is the InChIKey of 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is MHECCHMXBSTCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O5/c23-16-3-2-15-14(7-8-24-11-22(15)30-19(27)5-6-20(28)31-22)21(16)25-10-13-1-4-17-18(9-13)29-12-26-17/h1-4,9,12,24-25H,5-8,10-11H2.
What are the key properties of 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 441.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-6-ylmethylamino)-8-chlorospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140568042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).