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

C20H19ClN2O4 — CID 140527406

IUPAC8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3Cc2cccnc2)O1
InChIInChI=1S/C20H19ClN2O4/c21-17-4-3-16-14(15(17)10-13-2-1-8-22-11-13)7-9-23-12-20(16)26-18(24)5-6-19(25)27-20/h1-4,8,11,23H,5-7,9-10,12H2
InChIKeySRMYNOLHMATZSG-UHFFFAOYSA-N
MW386.84 g/mol
LogP2.50
Rot. Bonds2

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

8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (PubChem CID 140527406) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione.

Molecular Properties

Compound Name8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
PubChem CID140527406
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Name8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione
SMILESO=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3Cc2cccnc2)O1
InChIInChI=1S/C20H19ClN2O4/c21-17-4-3-16-14(15(17)10-13-2-1-8-22-11-13)7-9-23-12-20(16)26-18(24)5-6-19(25)27-20/h1-4,8,11,23H,5-7,9-10,12H2
InChIKeySRMYNOLHMATZSG-UHFFFAOYSA-N
XLogP2.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The IUPAC name of 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione (CID 140527406) is 8-chloro-9-(pyridin-3-ylmethyl)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-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The canonical SMILES for 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is O=C1CCC(=O)OC2(CNCCc3c2ccc(Cl)c3Cc2cccnc2)O1.
What is the InChIKey of 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
The InChIKey is SRMYNOLHMATZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/c21-17-4-3-16-14(15(17)10-13-2-1-8-22-11-13)7-9-23-12-20(16)26-18(24)5-6-19(25)27-20/h1-4,8,11,23H,5-7,9-10,12H2.
What are the key properties of 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione?
8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione has a molecular weight of 386.84 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-(pyridin-3-ylmethyl)spiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-4',7'-dione is sourced from PubChem (CID 140527406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).