tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate

C24H29FN2O4 — CID 20810220

IUPACtert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate
SMILESC[C@H]1Oc2ccc(C(F)N(CCCc3ccccc3)C(=O)OC(C)(C)C)cc2NC1=O
InChIInChI=1S/C24H29FN2O4/c1-16-22(28)26-19-15-18(12-13-20(19)30-16)21(25)27(23(29)31-24(2,3)4)14-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-13,15-16,21H,8,11,14H2,1-4H3,(H,26,28)/t16-,21?/m1/s1
InChIKeyPHSGSAAPVGCFRI-UJONTBEJSA-N
MW428.50 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate

tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate (PubChem CID 20810220) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate
PubChem CID20810220
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Nametert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate
SMILESC[C@H]1Oc2ccc(C(F)N(CCCc3ccccc3)C(=O)OC(C)(C)C)cc2NC1=O
InChIInChI=1S/C24H29FN2O4/c1-16-22(28)26-19-15-18(12-13-20(19)30-16)21(25)27(23(29)31-24(2,3)4)14-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-13,15-16,21H,8,11,14H2,1-4H3,(H,26,28)/t16-,21?/m1/s1
InChIKeyPHSGSAAPVGCFRI-UJONTBEJSA-N
XLogP5.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate (CID 20810220) is tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate is C[C@H]1Oc2ccc(C(F)N(CCCc3ccccc3)C(=O)OC(C)(C)C)cc2NC1=O.
What is the InChIKey of tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate?
The InChIKey is PHSGSAAPVGCFRI-UJONTBEJSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-16-22(28)26-19-15-18(12-13-20(19)30-16)21(25)27(23(29)31-24(2,3)4)14-8-11-17-9-6-5-7-10-17/h5-7,9-10,12-13,15-16,21H,8,11,14H2,1-4H3,(H,26,28)/t16-,21?/m1/s1.
What are the key properties of tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate?
tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 428.50 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[fluoro-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 20810220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).