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

C14H15FN4O3 — CID 23729460

IUPACmethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H15FN4O3/c1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20)
InChIKeyOAGVGKVVOCZZPY-UHFFFAOYSA-N
MW306.30 g/mol
LogP2.13
Rot. Bonds3

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

methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 23729460) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID23729460
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Namemethyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C14H15FN4O3/c1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20)
InChIKeyOAGVGKVVOCZZPY-UHFFFAOYSA-N
XLogP2.13
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208
8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 59261335
2-aminoethyl N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 70858610
methyl 4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 59261314
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 59261113
2-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetaldehyde;methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123205709
1-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-1,3-dimethylurea
CID 23729221
formic acid;4-(1H-imidazol-5-ylmethyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 143417281
1-benzyl-3-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]urea
CID 59261279
methyl N-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)carbamate
CID 175766387
methyl N-[1-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate;7-nitro-1,2,3,4-tetrahydroquinoline
CID 159733711
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 23729460) is methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COC(=O)Nc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is OAGVGKVVOCZZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-21-14(20)18-9-4-11(15)13-12(5-9)19(2-3-22-13)7-10-6-16-8-17-10/h4-6,8H,2-3,7H2,1H3,(H,16,17)(H,18,20).
What are the key properties of methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 306.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 23729460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).