(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

C17H21N3O4 — CID 135109585

IUPAC(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(CCn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C17H21N3O4/c1-18-13-9-19(8-12(16(18)21)10-23-11-13)6-7-20-14-4-2-3-5-15(14)24-17(20)22/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1
InChIKeyNSNAZZZSKUNFPF-OLZOCXBDSA-N
MW331.37 g/mol
LogP0.38
Rot. Bonds3

About (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (PubChem CID 135109585) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.

Molecular Properties

Compound Name(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
PubChem CID135109585
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
SMILESCN1C(=O)[C@H]2COC[C@@H]1CN(CCn1c(=O)oc3ccccc31)C2
InChIInChI=1S/C17H21N3O4/c1-18-13-9-19(8-12(16(18)21)10-23-11-13)6-7-20-14-4-2-3-5-15(14)24-17(20)22/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1
InChIKeyNSNAZZZSKUNFPF-OLZOCXBDSA-N
XLogP0.38
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one with MolForge

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Launch Full Analysis

Related Compounds

3-[2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethyl]-1,3-benzoxazol-2-one
CID 77091507
3-[2-(3-methylpiperazin-1-yl)ethyl]-1,3-benzoxazol-2-one
CID 65448101
3-[2-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 56705602
3-[5-[4-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
CID 58511876
3-[2-[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 95205926
3-[2-[3-(1-aminoethyl)pyrrolidin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 115969276
3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-benzoxazol-2-one
CID 25377942
3-[2-[2-(1-aminoethyl)morpholin-4-yl]ethyl]-1,3-benzoxazol-2-one
CID 81497395
3-[2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)ethyl]-1,3-benzoxazol-2-one
CID 102682271
3-[2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one
CID 94032087
(3aR,7aR)-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137343833
3-[2-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]ethyl]-1,3-benzoxazol-2-one
CID 135117660

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The IUPAC name of (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one (CID 135109585) is (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one.
What is the SMILES notation for (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The canonical SMILES for (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is CN1C(=O)[C@H]2COC[C@@H]1CN(CCn1c(=O)oc3ccccc31)C2.
What is the InChIKey of (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
The InChIKey is NSNAZZZSKUNFPF-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-18-13-9-19(8-12(16(18)21)10-23-11-13)6-7-20-14-4-2-3-5-15(14)24-17(20)22/h2-5,12-13H,6-11H2,1H3/t12-,13+/m1/s1.
What are the key properties of (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one?
(1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one has a molecular weight of 331.37 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-9-methyl-7-[2-(2-oxo-1,3-benzoxazol-3-yl)ethyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one is sourced from PubChem (CID 135109585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).