(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C16H19N5O3 — CID 95723250

IUPAC(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)CCn3nnc4ccccc43)C2)OC1=O
InChIInChI=1S/C16H19N5O3/c1-19-10-16(24-15(19)23)7-9-20(11-16)14(22)6-8-21-13-5-3-2-4-12(13)17-18-21/h2-5H,6-11H2,1H3/t16-/m1/s1
InChIKeyLGMXUTRLPSLWSJ-MRXNPFEDSA-N
MW329.36 g/mol
LogP0.87
Rot. Bonds3

About (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95723250) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95723250
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)CCn3nnc4ccccc43)C2)OC1=O
InChIInChI=1S/C16H19N5O3/c1-19-10-16(24-15(19)23)7-9-20(11-16)14(22)6-8-21-13-5-3-2-4-12(13)17-18-21/h2-5H,6-11H2,1H3/t16-/m1/s1
InChIKeyLGMXUTRLPSLWSJ-MRXNPFEDSA-N
XLogP0.87
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56908682
3-(benzotriazol-1-yl)-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)propan-1-one
CID 50961924
4-[3-(benzotriazol-1-yl)propanoyl]-2-methylmorpholine-2-carboxamide
CID 110268223
(5R)-3-methyl-7-(3-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95722803
(5S)-3-methyl-9-[3-(2-oxo-3H-benzimidazol-1-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99970275
(5S)-9-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719735
3-methyl-9-[2-(2-oxoquinoxalin-1-yl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 72908091
9-(2-indazol-1-ylacetyl)-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 86285630
3-(benzotriazol-1-yl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 70731348
8-[3-(benzotriazol-1-yl)propanoyl]-2-ethyl-2,8-diazaspiro[5.5]undecan-3-one
CID 70744817
3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
CID 133124667
(5R)-3-methyl-9-[3-(3-oxo-4H-quinoxalin-2-yl)propanoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95719850

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95723250) is (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1C[C@@]2(CCN(C(=O)CCn3nnc4ccccc43)C2)OC1=O.
What is the InChIKey of (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is LGMXUTRLPSLWSJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-19-10-16(24-15(19)23)7-9-20(11-16)14(22)6-8-21-13-5-3-2-4-12(13)17-18-21/h2-5H,6-11H2,1H3/t16-/m1/s1.
What are the key properties of (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 329.36 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95723250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).