tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate

C18H23ClN2O3 — CID 58495308

IUPACtert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(Cl)c2CC1)NC(=O)CC3
InChIInChI=1S/C18H23ClN2O3/c1-18(2,3)24-17(23)21-8-6-11-10-12-4-5-14(22)20-16(12)15(19)13(11)7-9-21/h10H,4-9H2,1-3H3,(H,20,22)
InChIKeyCAFZMXNAGKEDDO-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.56
Rot. Bonds

About tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 58495308) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
PubChem CID58495308
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Nametert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc3c(c(Cl)c2CC1)NC(=O)CC3
InChIInChI=1S/C18H23ClN2O3/c1-18(2,3)24-17(23)21-8-6-11-10-12-4-5-14(22)20-16(12)15(19)13(11)7-9-21/h10H,4-9H2,1-3H3,(H,20,22)
InChIKeyCAFZMXNAGKEDDO-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 11-chloro-1-(2-methoxyethyl)-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 70667080
tert-butyl 11-pentan-3-yl-1,2,3,4,6,7,9,10-octahydropyrido[3,2-h][3]benzazepine-8-carboxylate
CID 122521703
tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
CID 145451601
tert-butyl 11-chloro-4-propyl-2,3,6,7,9,10-hexahydro-[1,4]oxazino[2,3-h][3]benzazepine-8-carboxylate
CID 58494908
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 11-methyl-3-oxo-6,7,9,10-tetrahydro-4H-pyrano[3,2-h][3]benzazepine-8-carboxylate
CID 147687529
tert-butyl 4-[(2Z)-2-hydrazinylidene-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]piperazine-1-carboxylate
CID 75366588
tert-butyl 8-ethenyl-6-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 118681356
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
[7-chloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepin-6-yl]methylsulfanium
CID 143422605
tert-butyl 7-chloro-6-(sulfanylmethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 59822276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The IUPAC name of tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate (CID 58495308) is tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate.
What is the SMILES notation for tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The canonical SMILES for tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate is CC(C)(C)OC(=O)N1CCc2cc3c(c(Cl)c2CC1)NC(=O)CC3.
What is the InChIKey of tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
The InChIKey is CAFZMXNAGKEDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-18(2,3)24-17(23)21-8-6-11-10-12-4-5-14(22)20-16(12)15(19)13(11)7-9-21/h10H,4-9H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate?
tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 350.85 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 58495308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).