(9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

C17H21NO2 — CID 139253581

IUPAC(9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESCc1ccccc1C[C@@]12CCCN1C(=O)CCCC2=O
InChIInChI=1S/C17H21NO2/c1-13-6-2-3-7-14(13)12-17-10-5-11-18(17)16(20)9-4-8-15(17)19/h2-3,6-7H,4-5,8-12H2,1H3/t17-/m1/s1
InChIKeyBADWUSSIRIBPLR-QGZVFWFLSA-N
MW271.36 g/mol
LogP2.65
Rot. Bonds2

About (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

(9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (PubChem CID 139253581) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.

Molecular Properties

Compound Name(9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
PubChem CID139253581
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESCc1ccccc1C[C@@]12CCCN1C(=O)CCCC2=O
InChIInChI=1S/C17H21NO2/c1-13-6-2-3-7-14(13)12-17-10-5-11-18(17)16(20)9-4-8-15(17)19/h2-3,6-7H,4-5,8-12H2,1H3/t17-/m1/s1
InChIKeyBADWUSSIRIBPLR-QGZVFWFLSA-N
XLogP2.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The IUPAC name of (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (CID 139253581) is (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.
What is the SMILES notation for (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The canonical SMILES for (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is Cc1ccccc1C[C@@]12CCCN1C(=O)CCCC2=O.
What is the InChIKey of (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The InChIKey is BADWUSSIRIBPLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO2/c1-13-6-2-3-7-14(13)12-17-10-5-11-18(17)16(20)9-4-8-15(17)19/h2-3,6-7H,4-5,8-12H2,1H3/t17-/m1/s1.
What are the key properties of (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
(9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione has a molecular weight of 271.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-9a-[(2-methylphenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is sourced from PubChem (CID 139253581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).