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

C15H17ClN4O3 — CID 59261113

IUPACmethyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H17ClN4O3/c1-19(15(21)22-2)11-5-12(16)14-13(6-11)20(3-4-23-14)8-10-7-17-9-18-10/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyNUNXAGYNJXGFAN-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.66
Rot. Bonds3

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

methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (PubChem CID 59261113) has the molecular formula C15H17ClN4O3 and a molecular weight of 336.78 g/mol. Its IUPAC name is methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
PubChem CID59261113
Molecular FormulaC15H17ClN4O3
Molecular Weight336.78 g/mol
Exact Mass336.10
IUPAC Namemethyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C15H17ClN4O3/c1-19(15(21)22-2)11-5-12(16)14-13(6-11)20(3-4-23-14)8-10-7-17-9-18-10/h5-7,9H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyNUNXAGYNJXGFAN-UHFFFAOYSA-N
XLogP2.66
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-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-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate (CID 59261113) is methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is COC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
The InChIKey is NUNXAGYNJXGFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O3/c1-19(15(21)22-2)11-5-12(16)14-13(6-11)20(3-4-23-14)8-10-7-17-9-18-10/h5-7,9H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate?
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate has a molecular weight of 336.78 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate is sourced from PubChem (CID 59261113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).