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

C30H34FN7O5 — CID 123205709

IUPAC2-[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
SMILESCCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O3.C14H14FN3O2/c1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3,5-7,9H,1-2,4,8H2,(H,16,17)
InChIKeyYTKOVSHJQXZJOY-UHFFFAOYSA-N
MW591.64 g/mol
LogP4.09
Rot. Bonds8

About 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

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 (PubChem CID 123205709) has the molecular formula C30H34FN7O5 and a molecular weight of 591.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123205709
Molecular FormulaC30H34FN7O5
Molecular Weight591.64 g/mol
Exact Mass591.26
IUPAC Name2-[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
SMILESCCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C16H20N4O3.C14H14FN3O2/c1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3,5-7,9H,1-2,4,8H2,(H,16,17)
InChIKeyYTKOVSHJQXZJOY-UHFFFAOYSA-N
XLogP4.09
TPSA128.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59661951
(4-methylsulfonylphenyl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 25112954
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790
methyl N-[8-fluoro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 23729460
methyl N-[8-chloro-4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-N-methylcarbamate
CID 59261113
8-fluoro-4-(1H-imidazol-5-ylmethyl)-6-methyl-2,3-dihydro-1,4-benzoxazine
CID 59261335
methyl N-ethyl-N-[4-[(3-methyl-1,2-dihydroimidazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 145495483
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
formic acid;4-(1H-imidazol-5-ylmethyl)-N-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 143417281
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-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]carbamate
CID 59261208

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(C(=O)OC)c1ccc2c(c1)N(Cc1cnc[nH]1)CCO2.O=CCc1cc(F)c2c(c1)N(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 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?
The InChIKey is YTKOVSHJQXZJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.C14H14FN3O2/c1-3-20(16(21)22-2)13-4-5-15-14(8-13)19(6-7-23-15)10-12-9-17-11-18-12;15-12-5-10(1-3-19)6-13-14(12)20-4-2-18(13)8-11-7-16-9-17-11/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,17,18);3,5-7,9H,1-2,4,8H2,(H,16,17).
What are the key properties of 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?
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 has a molecular weight of 591.64 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123205709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).