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

C20H20ClN3O4 — CID 140530239

IUPAC8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3CNc2ccccn2)O1
InChIInChI=1S/C20H20ClN3O4/c21-16-5-4-15-13(14(16)11-24-17-3-1-2-9-23-17)8-10-22-12-20(15)27-18(25)6-7-19(26)28-20/h1-5,9,22H,6-8,10-12H2,(H,23,24)
InChIKeyQPKPICMMLZHMIB-UHFFFAOYSA-N
MW401.85 g/mol
LogP2.53
Rot. Bonds3

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

8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140530239) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140530239
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3CNc2ccccn2)O1
InChIInChI=1S/C20H20ClN3O4/c21-16-5-4-15-13(14(16)11-24-17-3-1-2-9-23-17)8-10-22-12-20(15)27-18(25)6-7-19(26)28-20/h1-5,9,22H,6-8,10-12H2,(H,23,24)
InChIKeyQPKPICMMLZHMIB-UHFFFAOYSA-N
XLogP2.53
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140530239) is 8-chloro-9-[(pyridin-2-ylamino)methyl]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-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3CNc2ccccn2)O1.
What is the InChIKey of 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is QPKPICMMLZHMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c21-16-5-4-15-13(14(16)11-24-17-3-1-2-9-23-17)8-10-22-12-20(15)27-18(25)6-7-19(26)28-20/h1-5,9,22H,6-8,10-12H2,(H,23,24).
What are the key properties of 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 401.85 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(pyridin-2-ylamino)methyl]spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140530239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).