1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone

C16H22N2O — CID 70837448

IUPAC1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone
SMILESCc1ccc2c(c1)N(C(=O)CN)CC(C)(C)[C@@H]1C[C@H]21
InChIInChI=1S/C16H22N2O/c1-10-4-5-11-12-7-13(12)16(2,3)9-18(14(11)6-10)15(19)8-17/h4-6,12-13H,7-9,17H2,1-3H3/t12-,13-/m1/s1
InChIKeyUNVUTPHZYITTFP-CHWSQXEVSA-N
MW258.36 g/mol
LogP2.43
Rot. Bonds1

About 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone

1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone (PubChem CID 70837448) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone.

Molecular Properties

Compound Name1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone
PubChem CID70837448
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone
SMILESCc1ccc2c(c1)N(C(=O)CN)CC(C)(C)[C@@H]1C[C@H]21
InChIInChI=1S/C16H22N2O/c1-10-4-5-11-12-7-13(12)16(2,3)9-18(14(11)6-10)15(19)8-17/h4-6,12-13H,7-9,17H2,1-3H3/t12-,13-/m1/s1
InChIKeyUNVUTPHZYITTFP-CHWSQXEVSA-N
XLogP2.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone?
The IUPAC name of 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone (CID 70837448) is 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone.
What is the SMILES notation for 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone?
The canonical SMILES for 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone is Cc1ccc2c(c1)N(C(=O)CN)CC(C)(C)[C@@H]1C[C@H]21.
What is the InChIKey of 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone?
The InChIKey is UNVUTPHZYITTFP-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H22N2O/c1-10-4-5-11-12-7-13(12)16(2,3)9-18(14(11)6-10)15(19)8-17/h4-6,12-13H,7-9,17H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone?
1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone has a molecular weight of 258.36 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1aR,8bS)-2,2,6-trimethyl-1,1a,3,8b-tetrahydrocyclopropa[d][1]benzazepin-4-yl]-2-aminoethanone is sourced from PubChem (CID 70837448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).