tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate

C23H32N2O4 — CID 58495179

IUPACtert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2CC1)N(C[C@H]1CCCO1)C(=O)CC3
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)24-10-8-16-13-18-6-7-21(26)25(15-19-5-4-12-28-19)20(18)14-17(16)9-11-24/h13-14,19H,4-12,15H2,1-3H3/t19-/m1/s1
InChIKeyCSPVTPDDXXGSCA-LJQANCHMSA-N
MW400.52 g/mol
LogP3.48
Rot. Bonds2

About tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate

tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate (PubChem CID 58495179) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate
PubChem CID58495179
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Nametert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(cc2CC1)N(C[C@H]1CCCO1)C(=O)CC3
InChIInChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)24-10-8-16-13-18-6-7-21(26)25(15-19-5-4-12-28-19)20(18)14-17(16)9-11-24/h13-14,19H,4-12,15H2,1-3H3/t19-/m1/s1
InChIKeyCSPVTPDDXXGSCA-LJQANCHMSA-N
XLogP3.48
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2-oxo-1-propyl-3,4,6,7,9,10-hexahydropyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58494763
tert-butyl 11-bromo-1-[[(2S)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydro-2H-pyrido[3,2-h][3]benzazepine-8-carboxylate
CID 58495055
tert-butyl 5-bromo-4-[[(2R)-oxolan-2-yl]methyl]-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495074
tert-butyl 4-oxo-3-[2-(oxolan-2-yl)ethyl]piperidine-1-carboxylate
CID 114451455
tert-butyl 4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 41242425
tert-butyl 4-methyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58495046
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl (3R,4R)-3-hydroxy-4-(oxolan-2-ylmethylsulfanyl)pyrrolidine-1-carboxylate
CID 126847601
tert-butyl 3-oxo-4-(2-propoxyethyl)-6,7,9,10-tetrahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 118491874
tert-butyl 7-ethyl-1,4-oxazepane-4-carboxylate
CID 159190237
tert-butyl 4-(2,2,2-trifluoroethyl)-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 70667135
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate (CID 58495179) is tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(cc2CC1)N(C[C@H]1CCCO1)C(=O)CC3.
What is the InChIKey of tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
The InChIKey is CSPVTPDDXXGSCA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-23(2,3)29-22(27)24-10-8-16-13-18-6-7-21(26)25(15-19-5-4-12-28-19)20(18)14-17(16)9-11-24/h13-14,19H,4-12,15H2,1-3H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate?
tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4,6,7,9,10-hexahydropyrido[3,2-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).