tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate

C19H21FN2O3 — CID 167449499

IUPACtert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2COc3ccccc3N2)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-19(2,3)25-18(23)21-12-8-9-13(14(20)10-12)16-11-24-17-7-5-4-6-15(17)22-16/h4-10,16,22H,11H2,1-3H3,(H,21,23)
InChIKeyMGVLQUNOAXXXDJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate

tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate (PubChem CID 167449499) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate
PubChem CID167449499
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2COc3ccccc3N2)c(F)c1
InChIInChI=1S/C19H21FN2O3/c1-19(2,3)25-18(23)21-12-8-9-13(14(20)10-12)16-11-24-17-7-5-4-6-15(17)22-16/h4-10,16,22H,11H2,1-3H3,(H,21,23)
InChIKeyMGVLQUNOAXXXDJ-UHFFFAOYSA-N
XLogP4.72
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 68696
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CID 41610
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CID 45483446
CID 3773633
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CID 6469538
CID 6469538
CID 6625603
CID 6625603
CID 16018085
CID 16018085
CID 16018089
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CID 24818440
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CID 2264836
CID 2264836

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate (CID 167449499) is tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2COc3ccccc3N2)c(F)c1.
What is the InChIKey of tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate?
The InChIKey is MGVLQUNOAXXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-19(2,3)25-18(23)21-12-8-9-13(14(20)10-12)16-11-24-17-7-5-4-6-15(17)22-16/h4-10,16,22H,11H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate?
tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate has a molecular weight of 344.39 g/mol, XLogP of 4.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3,4-dihydro-2H-1,4-benzoxazin-3-yl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 167449499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).