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

C26H30ClN3O5 — CID 140636176

IUPAC8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(OC3CCCCC3)cn2)O1
InChIInChI=1S/C26H30ClN3O5/c27-22-9-8-21-20(12-13-28-16-26(21)34-23(31)10-11-24(32)35-26)25(22)30-14-17-6-7-19(15-29-17)33-18-4-2-1-3-5-18/h6-9,15,18,28,30H,1-5,10-14,16H2
InChIKeyIDYVTMDFORTZRE-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.24
Rot. Bonds5

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

8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140636176) has the molecular formula C26H30ClN3O5 and a molecular weight of 500.00 g/mol. Its IUPAC name is 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140636176
Molecular FormulaC26H30ClN3O5
Molecular Weight500.00 g/mol
Exact Mass499.19
IUPAC Name8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3NCc2ccc(OC3CCCCC3)cn2)O1
InChIInChI=1S/C26H30ClN3O5/c27-22-9-8-21-20(12-13-28-16-26(21)34-23(31)10-11-24(32)35-26)25(22)30-14-17-6-7-19(15-29-17)33-18-4-2-1-3-5-18/h6-9,15,18,28,30H,1-5,10-14,16H2
InChIKeyIDYVTMDFORTZRE-UHFFFAOYSA-N
XLogP4.24
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]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-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140636176) is 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)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-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)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(OC3CCCCC3)cn2)O1.
What is the InChIKey of 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is IDYVTMDFORTZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5/c27-22-9-8-21-20(12-13-28-16-26(21)34-23(31)10-11-24(32)35-26)25(22)30-14-17-6-7-19(15-29-17)33-18-4-2-1-3-5-18/h6-9,15,18,28,30H,1-5,10-14,16H2.
What are the key properties of 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 500.00 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(5-cyclohexyloxy-2-pyridinyl)methylamino]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140636176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).