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

C16H19ClN4O3 — CID 59261234

IUPACN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19ClN4O3/c1-20(15(22)9-23-2)12-5-13(17)16-14(6-12)21(3-4-24-16)8-11-7-18-10-19-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeySZGZHWUMJPJAFV-UHFFFAOYSA-N
MW350.81 g/mol
LogP2.07
Rot. Bonds5

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

N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide (PubChem CID 59261234) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide.

Molecular Properties

Compound NameN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide
PubChem CID59261234
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC NameN-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide
SMILESCOCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H19ClN4O3/c1-20(15(22)9-23-2)12-5-13(17)16-14(6-12)21(3-4-24-16)8-11-7-18-10-19-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeySZGZHWUMJPJAFV-UHFFFAOYSA-N
XLogP2.07
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide?
The IUPAC name of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide (CID 59261234) is N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide.
What is the SMILES notation for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide?
The canonical SMILES for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide is COCC(=O)N(C)c1cc(Cl)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide?
The InChIKey is SZGZHWUMJPJAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-20(15(22)9-23-2)12-5-13(17)16-14(6-12)21(3-4-24-16)8-11-7-18-10-19-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide?
N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide has a molecular weight of 350.81 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-methoxy-N-methylacetamide is sourced from PubChem (CID 59261234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).