(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H27N3O3 — CID 31910422

IUPAC(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C[C@H](CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)Oc2ccccc21
InChIInChI=1S/C21H27N3O3/c1-3-23-13-15(27-19-11-7-6-10-18(19)23)12-22(2)14-24-20(25)16-8-4-5-9-17(16)21(24)26/h4-7,10-11,15-17H,3,8-9,12-14H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyBEPFEKNPDYGUKS-YESZJQIVSA-N
MW369.47 g/mol
LogP2.11
Rot. Bonds5

About (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 31910422) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID31910422
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C[C@H](CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)Oc2ccccc21
InChIInChI=1S/C21H27N3O3/c1-3-23-13-15(27-19-11-7-6-10-18(19)23)12-22(2)14-24-20(25)16-8-4-5-9-17(16)21(24)26/h4-7,10-11,15-17H,3,8-9,12-14H2,1-2H3/t15-,16-,17+/m0/s1
InChIKeyBEPFEKNPDYGUKS-YESZJQIVSA-N
XLogP2.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 31910422) is (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN1C[C@H](CN(C)CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)Oc2ccccc21.
What is the InChIKey of (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is BEPFEKNPDYGUKS-YESZJQIVSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-23-13-15(27-19-11-7-6-10-18(19)23)12-22(2)14-24-20(25)16-8-4-5-9-17(16)21(24)26/h4-7,10-11,15-17H,3,8-9,12-14H2,1-2H3/t15-,16-,17+/m0/s1.
What are the key properties of (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[[[(2R)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 31910422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).