tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate

C18H24N2O3 — CID 140738740

IUPACtert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1OCCCn2nc3ccccc3c21
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-16(21)10-9-15-17-13-7-4-5-8-14(13)19-20(17)11-6-12-22-15/h4-5,7-8,15H,6,9-12H2,1-3H3
InChIKeyBYVXBEZCJUQEKE-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate

tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate (PubChem CID 140738740) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate
PubChem CID140738740
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate
SMILESCC(C)(C)OC(=O)CCC1OCCCn2nc3ccccc3c21
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-16(21)10-9-15-17-13-7-4-5-8-14(13)19-20(17)11-6-12-22-15/h4-5,7-8,15H,6,9-12H2,1-3H3
InChIKeyBYVXBEZCJUQEKE-UHFFFAOYSA-N
XLogP3.62
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-ylmethyl)carbamate
CID 122494373
tert-butyl (3S)-3-[(1R)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]morpholine-4-carboxylate
CID 122494423
1-[(1S)-3,4-dihydro-1H-[1,4]oxazino[4,3-b]indazol-1-yl]-N-methylmethanamine;phosphoric acid
CID 175745948
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
cyclobutyl-methyl-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)azanium;ethane
CID 145138440
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
4-O-tert-butyl 1-O-quinolin-4-yl butanedioate
CID 175434641
tert-butyl 3-[(2R,4S)-3-benzoyl-2-methyl-2-phenyl-1,3-oxazolidin-4-yl]propanoate
CID 23246065
tert-butyl 3-[(1R,3R,12bS)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]propanoate
CID 100937961
tert-butyl 4-[2-amino-5-(2-hydroxy-1,3-oxazinan-3-yl)benzimidazol-1-yl]butanoate
CID 156570655
tert-butyl 4-[2-(4-methyl-2-phenylimidazo[4,5-c]quinolin-1-yl)ethyl]piperidine-1-carboxylate
CID 12972791

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate?
The IUPAC name of tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate (CID 140738740) is tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate?
The canonical SMILES for tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate is CC(C)(C)OC(=O)CCC1OCCCn2nc3ccccc3c21.
What is the InChIKey of tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate?
The InChIKey is BYVXBEZCJUQEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-16(21)10-9-15-17-13-7-4-5-8-14(13)19-20(17)11-6-12-22-15/h4-5,7-8,15H,6,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate?
tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate has a molecular weight of 316.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3,4,5-tetrahydro-[1,4]oxazepino[4,3-b]indazol-1-yl)propanoate is sourced from PubChem (CID 140738740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).