[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide

C32H30N4O5 — CID 157477117

IUPAC[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
SMILESCC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21
InChIInChI=1S/C17H16N2O3.C15H14N2O2/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16;16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h2-9,16H,10H2,1H3,(H2,18,21);1-8,14,18H,9H2,(H2,16,19)/t16-;14-/m00/s1
InChIKeyBVSLVZMQSYNWNE-WJNUGGBXSA-N
MW550.62 g/mol
LogP5.56
Rot. Bonds1

About [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide

[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide (PubChem CID 157477117) has the molecular formula C32H30N4O5 and a molecular weight of 550.62 g/mol. Its IUPAC name is [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide.

Molecular Properties

Compound Name[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
PubChem CID157477117
Molecular FormulaC32H30N4O5
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Name[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
SMILESCC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21
InChIInChI=1S/C17H16N2O3.C15H14N2O2/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16;16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h2-9,16H,10H2,1H3,(H2,18,21);1-8,14,18H,9H2,(H2,16,19)/t16-;14-/m00/s1
InChIKeyBVSLVZMQSYNWNE-WJNUGGBXSA-N
XLogP5.56
TPSA139.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide?
The IUPAC name of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide (CID 157477117) is [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide.
What is the SMILES notation for [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide?
The canonical SMILES for [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide is CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21.NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21.
What is the InChIKey of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide?
The InChIKey is BVSLVZMQSYNWNE-WJNUGGBXSA-N. The full InChI is InChI=1S/C17H16N2O3.C15H14N2O2/c1-11(20)22-16-10-12-6-2-4-8-14(12)19(17(18)21)15-9-5-3-7-13(15)16;16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h2-9,16H,10H2,1H3,(H2,18,21);1-8,14,18H,9H2,(H2,16,19)/t16-;14-/m00/s1.
What are the key properties of [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide?
[(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 5.56, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl] acetate;(5S)-5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide is sourced from PubChem (CID 157477117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).