methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate

C17H21N3O3 — CID 91648379

IUPACmethyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCOc3cc(N(C)C)ccc32)c[nH]1
InChIInChI=1S/C17H21N3O3/c1-19(2)13-4-5-15-16(9-13)23-7-6-20(15)11-12-8-14(18-10-12)17(21)22-3/h4-5,8-10,18H,6-7,11H2,1-3H3
InChIKeyZODABNKPFWJDKA-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.27
Rot. Bonds4

About methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate

methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 91648379) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID91648379
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(CN2CCOc3cc(N(C)C)ccc32)c[nH]1
InChIInChI=1S/C17H21N3O3/c1-19(2)13-4-5-15-16(9-13)23-7-6-20(15)11-12-8-14(18-10-12)17(21)22-3/h4-5,8-10,18H,6-7,11H2,1-3H3
InChIKeyZODABNKPFWJDKA-UHFFFAOYSA-N
XLogP2.27
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate (CID 91648379) is methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1cc(CN2CCOc3cc(N(C)C)ccc32)c[nH]1.
What is the InChIKey of methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is ZODABNKPFWJDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(2)13-4-5-15-16(9-13)23-7-6-20(15)11-12-8-14(18-10-12)17(21)22-3/h4-5,8-10,18H,6-7,11H2,1-3H3.
What are the key properties of methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate?
methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(dimethylamino)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 91648379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).