methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate

C16H18F2N4O3 — CID 59261327

IUPACmethyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1cc2c(c(F)c1F)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C16H18F2N4O3/c1-3-22(16(23)24-2)11-6-12-15(14(18)13(11)17)25-5-4-21(12)8-10-7-19-9-20-10/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyBLWWKPAWDYQVCZ-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.68
Rot. Bonds4

About methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate

methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate (PubChem CID 59261327) has the molecular formula C16H18F2N4O3 and a molecular weight of 352.34 g/mol. Its IUPAC name is methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate.

Molecular Properties

Compound Namemethyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate
PubChem CID59261327
Molecular FormulaC16H18F2N4O3
Molecular Weight352.34 g/mol
Exact Mass352.13
IUPAC Namemethyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate
SMILESCCN(C(=O)OC)c1cc2c(c(F)c1F)OCCN2Cc1cnc[nH]1
InChIInChI=1S/C16H18F2N4O3/c1-3-22(16(23)24-2)11-6-12-15(14(18)13(11)17)25-5-4-21(12)8-10-7-19-9-20-10/h6-7,9H,3-5,8H2,1-2H3,(H,19,20)
InChIKeyBLWWKPAWDYQVCZ-UHFFFAOYSA-N
XLogP2.68
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate with MolForge

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Related Compounds

(4-(1H-imidazol-4-yl)piperidin-1-yl)(3-methyl-2H-benzo[b][1,4]oxazin-4(3H)-yl)methanone
CID 24896012
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 71712423
2,2,2-trifluoro-1,1-dimethylethyl {(2S)-2-[(acetylamino)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfonyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl}carbamate
CID 122627488
1-(2-ethoxyphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 44305741
1-(5-fluoro-2-methoxyphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 44305742
1-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxyphenyl)urea
CID 44305831
1-(4-fluoro-2-methoxyphenyl)-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 44305849
1-[3-(2-amino-1H-imidazol-5-yl)propyl]-3-(4-ethoxyphenyl)urea;hydrochloride
CID 44220459
N-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-imidazole-5-carboxamide
CID 71993660
N-[2-(1H-imidazol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 127587905
N-(2-Methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-C]pyridine-5-carboxamide
CID 10683597
N-(2-Ethoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-C]pyridine-5-carboxamide
CID 53145270

Frequently Asked Questions

What is the IUPAC name of methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate?
The IUPAC name of methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate (CID 59261327) is methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate.
What is the SMILES notation for methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate?
The canonical SMILES for methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate is CCN(C(=O)OC)c1cc2c(c(F)c1F)OCCN2Cc1cnc[nH]1.
What is the InChIKey of methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate?
The InChIKey is BLWWKPAWDYQVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O3/c1-3-22(16(23)24-2)11-6-12-15(14(18)13(11)17)25-5-4-21(12)8-10-7-19-9-20-10/h6-7,9H,3-5,8H2,1-2H3,(H,19,20).
What are the key properties of methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate?
methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate has a molecular weight of 352.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7,8-difluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-ethylcarbamate is sourced from PubChem (CID 59261327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).