methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate

C14H16N4O3 — CID 59261208

IUPACmethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C14H16N4O3/c1-20-14(19)17-10-2-3-12-13(6-10)21-5-4-18(12)8-11-7-15-9-16-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19)
InChIKeyNBMPJEMYARTBOF-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.99
Rot. Bonds3

About methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate

methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate (PubChem CID 59261208) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
PubChem CID59261208
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C14H16N4O3/c1-20-14(19)17-10-2-3-12-13(6-10)21-5-4-18(12)8-11-7-15-9-16-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19)
InChIKeyNBMPJEMYARTBOF-UHFFFAOYSA-N
XLogP1.99
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 59261314
formic acid;4-(1H-imidazol-5-ylmethyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 143417281
N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]formamide;4-(1H-imidazol-5-ylmethyl)-N-methyl-2,3-dihydro-1,4-benzoxazin-6-amine;methane
CID 160909927
1-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]-3-methylurea
CID 59468844
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 59261113
methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline
CID 159733711
(4-cyanophenyl)methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfanylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;2-methylsulfonylethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 159514668
4-(1H-imidazol-5-ylmethyl)-6-nitro-2,3-dihydro-1,4-benzoxazine
CID 23729170
methyl N-[4-(1H-imidazol-5-ylmethylamino)phenyl]carbamate
CID 62763549

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate?
The IUPAC name of methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate (CID 59261208) is methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate.
What is the SMILES notation for methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate?
The canonical SMILES for methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate is COC(=O)Nc1ccc2c(c1)OCCN2Cc1cnc[nH]1.
What is the InChIKey of methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate?
The InChIKey is NBMPJEMYARTBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-20-14(19)17-10-2-3-12-13(6-10)21-5-4-18(12)8-11-7-15-9-16-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,15,16)(H,17,19).
What are the key properties of methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate?
methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate has a molecular weight of 288.31 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate is sourced from PubChem (CID 59261208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).