[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate

C17H16ClNO4 — CID 132604646

IUPAC[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1CCCN(C(=O)c2ccco2)c2ccccc21
InChIInChI=1S/C17H16ClNO4/c18-11-16(20)23-14-7-3-9-19(13-6-2-1-5-12(13)14)17(21)15-8-4-10-22-15/h1-2,4-6,8,10,14H,3,7,9,11H2/t14-/m1/s1
InChIKeyXHFBBVMIZACNJA-CQSZACIVSA-N
MW333.77 g/mol
LogP3.54
Rot. Bonds3

About [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate

[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate (PubChem CID 132604646) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate
PubChem CID132604646
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate
SMILESO=C(CCl)O[C@@H]1CCCN(C(=O)c2ccco2)c2ccccc21
InChIInChI=1S/C17H16ClNO4/c18-11-16(20)23-14-7-3-9-19(13-6-2-1-5-12(13)14)17(21)15-8-4-10-22-15/h1-2,4-6,8,10,14H,3,7,9,11H2/t14-/m1/s1
InChIKeyXHFBBVMIZACNJA-CQSZACIVSA-N
XLogP3.54
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

furan-2-yl-(4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 53013851
[(2S)-2-(1-benzylpiperidin-4-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 95591260
1-(furan-2-carbonyl)pyrrolidin-2-one
CID 14424878
[(1S,8S)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-(furan-2-yl)methanone
CID 129470935
(3-chloropiperidin-1-yl)-(furan-2-yl)methanone
CID 63392823
furan-2-yl-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110410357
[2-(bromomethyl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 74554943
furan-2-yl(4-oxa-1,10-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-10-yl)methanone
CID 110670703
furan-2-yl-[(3S)-3-phenylpiperidin-1-yl]methanone
CID 740547
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214
furan-2-yl-(3-phenoxypiperidin-1-yl)methanone
CID 110605371
(8-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-(furan-2-yl)methanone
CID 82294082

Frequently Asked Questions

What is the IUPAC name of [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate?
The IUPAC name of [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate (CID 132604646) is [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate.
What is the SMILES notation for [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate?
The canonical SMILES for [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate is O=C(CCl)O[C@@H]1CCCN(C(=O)c2ccco2)c2ccccc21.
What is the InChIKey of [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate?
The InChIKey is XHFBBVMIZACNJA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-11-16(20)23-14-7-3-9-19(13-6-2-1-5-12(13)14)17(21)15-8-4-10-22-15/h1-2,4-6,8,10,14H,3,7,9,11H2/t14-/m1/s1.
What are the key properties of [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate?
[(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate has a molecular weight of 333.77 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-(furan-2-carbonyl)-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 2-chloroacetate is sourced from PubChem (CID 132604646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).