2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone

C18H22N4O2 — CID 59261297

IUPAC2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)N1CCCC1
InChIInChI=1S/C18H22N4O2/c23-18(21-5-1-2-6-21)10-14-3-4-17-16(9-14)22(7-8-24-17)12-15-11-19-13-20-15/h3-4,9,11,13H,1-2,5-8,10,12H2,(H,19,20)
InChIKeyPLGHHYMKVQQRJB-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.97
Rot. Bonds4

About 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone

2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 59261297) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone
PubChem CID59261297
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)N1CCCC1
InChIInChI=1S/C18H22N4O2/c23-18(21-5-1-2-6-21)10-14-3-4-17-16(9-14)22(7-8-24-17)12-15-11-19-13-20-15/h3-4,9,11,13H,1-2,5-8,10,12H2,(H,19,20)
InChIKeyPLGHHYMKVQQRJB-UHFFFAOYSA-N
XLogP1.97
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone (CID 59261297) is 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc2c(c1)N(Cc1cnc[nH]1)CCO2)N1CCCC1.
What is the InChIKey of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is PLGHHYMKVQQRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c23-18(21-5-1-2-6-21)10-14-3-4-17-16(9-14)22(7-8-24-17)12-15-11-19-13-20-15/h3-4,9,11,13H,1-2,5-8,10,12H2,(H,19,20).
What are the key properties of 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone?
2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 326.40 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 59261297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).