3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C22H27N5O3 — CID 176503455

IUPAC3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1ncn[nH]1)N1CCC2(CC1)CC(CN1CCCc3ccccc3C1)OC2=O
InChIInChI=1S/C22H27N5O3/c28-20(19-23-15-24-25-19)27-10-7-22(8-11-27)12-18(30-21(22)29)14-26-9-3-6-16-4-1-2-5-17(16)13-26/h1-2,4-5,15,18H,3,6-14H2,(H,23,24,25)
InChIKeyUKPFUIPCDDXDDG-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.79
Rot. Bonds3

About 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 176503455) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID176503455
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESO=C(c1ncn[nH]1)N1CCC2(CC1)CC(CN1CCCc3ccccc3C1)OC2=O
InChIInChI=1S/C22H27N5O3/c28-20(19-23-15-24-25-19)27-10-7-22(8-11-27)12-18(30-21(22)29)14-26-9-3-6-16-4-1-2-5-17(16)13-26/h1-2,4-5,15,18H,3,6-14H2,(H,23,24,25)
InChIKeyUKPFUIPCDDXDDG-UHFFFAOYSA-N
XLogP1.79
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 176503455) is 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is O=C(c1ncn[nH]1)N1CCC2(CC1)CC(CN1CCCc3ccccc3C1)OC2=O.
What is the InChIKey of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is UKPFUIPCDDXDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c28-20(19-23-15-24-25-19)27-10-7-22(8-11-27)12-18(30-21(22)29)14-26-9-3-6-16-4-1-2-5-17(16)13-26/h1-2,4-5,15,18H,3,6-14H2,(H,23,24,25).
What are the key properties of 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?
3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 409.49 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-8-(1H-1,2,4-triazole-5-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 176503455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).