1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione

C24H30N6O5 — CID 5176733

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2(CCN(C(=O)Cn3cnnn3)CC2)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N6O5/c31-19(18-2-4-20-21(14-18)35-13-1-12-34-20)3-5-22(32)29-11-8-24(16-29)6-9-28(10-7-24)23(33)15-30-17-25-26-27-30/h2,4,14,17H,1,3,5-13,15-16H2
InChIKeyRGJDJOQGGLRGMW-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.34
Rot. Bonds6

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione (PubChem CID 5176733) has the molecular formula C24H30N6O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
PubChem CID5176733
Molecular FormulaC24H30N6O5
Molecular Weight482.54 g/mol
Exact Mass482.23
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2(CCN(C(=O)Cn3cnnn3)CC2)C1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H30N6O5/c31-19(18-2-4-20-21(14-18)35-13-1-12-34-20)3-5-22(32)29-11-8-24(16-29)6-9-28(10-7-24)23(33)15-30-17-25-26-27-30/h2,4,14,17H,1,3,5-13,15-16H2
InChIKeyRGJDJOQGGLRGMW-UHFFFAOYSA-N
XLogP1.34
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione (CID 5176733) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC2(CCN(C(=O)Cn3cnnn3)CC2)C1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
The InChIKey is RGJDJOQGGLRGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O5/c31-19(18-2-4-20-21(14-18)35-13-1-12-34-20)3-5-22(32)29-11-8-24(16-29)6-9-28(10-7-24)23(33)15-30-17-25-26-27-30/h2,4,14,17H,1,3,5-13,15-16H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione has a molecular weight of 482.54 g/mol, XLogP of 1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-[8-[2-(tetrazol-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-2-yl]butane-1,4-dione is sourced from PubChem (CID 5176733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).