tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate

C22H26FN3O3 — CID 70169488

IUPACtert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate
SMILESCC1Oc2ccc(C(Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)cc2N=C1N
InChIInChI=1S/C22H26FN3O3/c1-13-20(24)25-18-12-15(7-10-19(18)28-13)17(26-21(27)29-22(2,3)4)11-14-5-8-16(23)9-6-14/h5-10,12-13,17H,11H2,1-4H3,(H2,24,25)(H,26,27)
InChIKeyRSIGOBVOHATYKN-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate

tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 70169488) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate
PubChem CID70169488
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nametert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate
SMILESCC1Oc2ccc(C(Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)cc2N=C1N
InChIInChI=1S/C22H26FN3O3/c1-13-20(24)25-18-12-15(7-10-19(18)28-13)17(26-21(27)29-22(2,3)4)11-14-5-8-16(23)9-6-14/h5-10,12-13,17H,11H2,1-4H3,(H2,24,25)(H,26,27)
InChIKeyRSIGOBVOHATYKN-UHFFFAOYSA-N
XLogP4.40
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
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3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
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tert-butyl N-[(1S)-2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
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tert-butyl N-[2-(4-fluorophenyl)-1-(oxiran-2-yl)ethyl]carbamate
CID 18975740
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
ethyl 2-[2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazole-4-carboxylate
CID 22120046
tert-butyl N-[1,2-bis(4-morpholin-4-ylphenyl)ethyl]carbamate
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tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate (CID 70169488) is tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate is CC1Oc2ccc(C(Cc3ccc(F)cc3)NC(=O)OC(C)(C)C)cc2N=C1N.
What is the InChIKey of tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is RSIGOBVOHATYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-13-20(24)25-18-12-15(7-10-19(18)28-13)17(26-21(27)29-22(2,3)4)11-14-5-8-16(23)9-6-14/h5-10,12-13,17H,11H2,1-4H3,(H2,24,25)(H,26,27).
What are the key properties of tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 399.47 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-amino-2-methyl-2H-1,4-benzoxazin-6-yl)-2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 70169488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).