methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

C16H20N4O3 — CID 23729236

IUPACmethyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O3/c1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyYGIFLJZRCZFDAT-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.32
Rot. Bonds3

About methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate

methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 23729236) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
PubChem CID23729236
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Namemethyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O3/c1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12/h6-8,10H,4-5,9H2,1-3H3,(H,17,18)
InChIKeyYGIFLJZRCZFDAT-UHFFFAOYSA-N
XLogP2.32
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 23729236) is methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is COC(=O)N(C)c1cc(C)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The InChIKey is YGIFLJZRCZFDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-11-6-13(19(2)16(21)22-3)7-14-15(11)23-5-4-20(14)9-12-8-17-10-18-12/h6-8,10H,4-5,9H2,1-3H3,(H,17,18).
What are the key properties of methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate has a molecular weight of 316.36 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1H-imidazol-5-ylmethyl)-8-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 23729236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).