(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C19H25N3O3 — CID 100630795

IUPAC(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESO=C1CN(C(=O)N[C@@H]2CCCOc3ccccc32)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C19H25N3O3/c23-18-12-22(16-9-3-2-7-15(16)20-18)19(24)21-14-8-5-11-25-17-10-4-1-6-13(14)17/h1,4,6,10,14-16H,2-3,5,7-9,11-12H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1
InChIKeyMZEUTSKIEJGLOF-BZUAXINKSA-N
MW343.43 g/mol
LogP2.35
Rot. Bonds1

About (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 100630795) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID100630795
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESO=C1CN(C(=O)N[C@@H]2CCCOc3ccccc32)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C19H25N3O3/c23-18-12-22(16-9-3-2-7-15(16)20-18)19(24)21-14-8-5-11-25-17-10-4-1-6-13(14)17/h1,4,6,10,14-16H,2-3,5,7-9,11-12H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1
InChIKeyMZEUTSKIEJGLOF-BZUAXINKSA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

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Related Compounds

N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)cyclohexanecarboxamide
CID 110471677
N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119310383
6-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 71880749
2-bromo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide
CID 19694270
2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-3-carboxamide
CID 126827942
(2S)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280877
(2R)-2-methylsulfanyl-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280878
3-(3,4-dihydro-2H-chromen-4-ylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 62365751
2-ethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)benzamide
CID 126787171
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 110913063
2-amino-2-phenyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)acetamide;hydrochloride
CID 119310398
1-methoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidine-4-carboxamide
CID 126839799

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (CID 100630795) is (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is O=C1CN(C(=O)N[C@@H]2CCCOc3ccccc32)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is MZEUTSKIEJGLOF-BZUAXINKSA-N. The full InChI is InChI=1S/C19H25N3O3/c23-18-12-22(16-9-3-2-7-15(16)20-18)19(24)21-14-8-5-11-25-17-10-4-1-6-13(14)17/h1,4,6,10,14-16H,2-3,5,7-9,11-12H2,(H,20,23)(H,21,24)/t14-,15-,16-/m1/s1.
What are the key properties of (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-oxo-N-[(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 100630795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).