cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane

C18H28N3O+ — CID 145138440

IUPACcyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane
SMILESCC.C[NH+](C1CCC1)C1OCCCn2nc3ccccc3c21
InChIInChI=1S/C16H21N3O.C2H6/c1-18(12-6-4-7-12)16-15-13-8-2-3-9-14(13)17-19(15)10-5-11-20-16;1-2/h2-3,8-9,12,16H,4-7,10-11H2,1H3;1-2H3/p+1
InChIKeySWRSKDSQESUEFH-UHFFFAOYSA-O
MW302.44 g/mol
LogP2.55
Rot. Bonds2

About cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane

cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane (PubChem CID 145138440) has the molecular formula C18H28N3O+ and a molecular weight of 302.44 g/mol. Its IUPAC name is cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane.

Molecular Properties

Compound Namecyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane
PubChem CID145138440
Molecular FormulaC18H28N3O+
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Namecyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane
SMILESCC.C[NH+](C1CCC1)C1OCCCn2nc3ccccc3c21
InChIInChI=1S/C16H21N3O.C2H6/c1-18(12-6-4-7-12)16-15-13-8-2-3-9-14(13)17-19(15)10-5-11-20-16;1-2/h2-3,8-9,12,16H,4-7,10-11H2,1H3;1-2H3/p+1
InChIKeySWRSKDSQESUEFH-UHFFFAOYSA-O
XLogP2.55
TPSA31.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane with MolForge

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Related Compounds

1-(1-methylazetidin-3-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole
CID 122458227
1-(2,3-dihydroazet-4-yl)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole
CID 145138466
(1S)-1-[(2R)-4-methyloxan-2-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
CID 159831798
tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate
CID 140738740
N-[[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methyl]-N-methylethanamine
CID 122458221
1-[[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]methyl]-1-methylhydrazine
CID 162467999
(1S)-1-[(3S)-4-methylmorpholin-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole
CID 122458295
1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid
CID 175745948
(1R)-1-[(3S)-morpholin-4-ium-3-yl]-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazole chloride
CID 122458196
tert-butyl (3S)-3-[(1R)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]morpholine-4-carboxylate
CID 122494423
tert-butyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-ylmethyl)carbamate
CID 122494373
spiro[3,4-dihydro-[1,4]oxazino[4,3-b]indazole-1,1'-cyclohexane]
CID 122537088

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane?
The IUPAC name of cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane (CID 145138440) is cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane.
What is the SMILES notation for cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane?
The canonical SMILES for cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane is CC.C[NH+](C1CCC1)C1OCCCn2nc3ccccc3c21.
What is the InChIKey of cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane?
The InChIKey is SWRSKDSQESUEFH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O.C2H6/c1-18(12-6-4-7-12)16-15-13-8-2-3-9-14(13)17-19(15)10-5-11-20-16;1-2/h2-3,8-9,12,16H,4-7,10-11H2,1H3;1-2H3/p+1.
What are the key properties of cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane?
cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane has a molecular weight of 302.44 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane is sourced from PubChem (CID 145138440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).