tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate

C19H24N2O3 — CID 155730675

IUPACtert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2cc3cccnc3cc2O1
InChIInChI=1S/C19H24N2O3/c1-5-15-12-21(18(22)24-19(2,3)4)11-14-9-13-7-6-8-20-16(13)10-17(14)23-15/h6-10,15H,5,11-12H2,1-4H3/t15-/m1/s1
InChIKeyXPYRBEGHHMMVAM-OAHLLOKOSA-N
MW328.41 g/mol
LogP4.14
Rot. Bonds1

About tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate

tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate (PubChem CID 155730675) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate
PubChem CID155730675
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nametert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2cc3cccnc3cc2O1
InChIInChI=1S/C19H24N2O3/c1-5-15-12-21(18(22)24-19(2,3)4)11-14-9-13-7-6-8-20-16(13)10-17(14)23-15/h6-10,15H,5,11-12H2,1-4H3/t15-/m1/s1
InChIKeyXPYRBEGHHMMVAM-OAHLLOKOSA-N
XLogP4.14
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172757467
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619
tert-butyl (2S)-2-(1,1-difluoroethyl)-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepine-4-carboxylate
CID 169261547
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl (2S)-2-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 172861521
tert-butyl 3-hydroxy-3-quinolin-6-ylazetidine-1-carboxylate
CID 103775238
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 5-amino-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 71700032
tert-butyl 3-[methyl(quinolin-5-yl)amino]pyrrolidine-1-carboxylate
CID 175301049
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156
tert-butyl 4-hydroxy-3,3-dimethyl-4-(7-methylquinolin-6-yl)piperidine-1-carboxylate
CID 177017600
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate?
The IUPAC name of tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate (CID 155730675) is tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2cc3cccnc3cc2O1.
What is the InChIKey of tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate?
The InChIKey is XPYRBEGHHMMVAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-5-15-12-21(18(22)24-19(2,3)4)11-14-9-13-7-6-8-20-16(13)10-17(14)23-15/h6-10,15H,5,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate?
tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate is sourced from PubChem (CID 155730675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).