N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide

C23H21N3O3 — CID 130313892

IUPACN-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)[C@H]2C[C@H]2c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-26-20-10-6-5-9-16(20)17-13-18(17)21(23(26)28)24-22(27)19-12-15(29-25-19)11-14-7-3-2-4-8-14/h2-10,12,17-18,21H,11,13H2,1H3,(H,24,27)/t17-,18-,21-/m0/s1
InChIKeyPMQJFOOLSKEIKZ-WFXMLNOXSA-N
MW387.44 g/mol
LogP3.14
Rot. Bonds4

About N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide

N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide (PubChem CID 130313892) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide
PubChem CID130313892
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC NameN-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)[C@H]2C[C@H]2c2ccccc21
InChIInChI=1S/C23H21N3O3/c1-26-20-10-6-5-9-16(20)17-13-18(17)21(23(26)28)24-22(27)19-12-15(29-25-19)11-14-7-3-2-4-8-14/h2-10,12,17-18,21H,11,13H2,1H3,(H,24,27)/t17-,18-,21-/m0/s1
InChIKeyPMQJFOOLSKEIKZ-WFXMLNOXSA-N
XLogP3.14
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide (CID 130313892) is N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)[C@H]2C[C@H]2c2ccccc21.
What is the InChIKey of N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide?
The InChIKey is PMQJFOOLSKEIKZ-WFXMLNOXSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-26-20-10-6-5-9-16(20)17-13-18(17)21(23(26)28)24-22(27)19-12-15(29-25-19)11-14-7-3-2-4-8-14/h2-10,12,17-18,21H,11,13H2,1H3,(H,24,27)/t17-,18-,21-/m0/s1.
What are the key properties of N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide?
N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130313892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).