(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C17H23F2N3O4 — CID 95557738

IUPAC(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCC(F)F)CO2
InChIInChI=1S/C17H23F2N3O4/c1-22-12(8-16(23)21-9-15(18)19)10-26-14-4-3-11(7-13(14)22)17(24)20-5-6-25-2/h3-4,7,12,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyWTLCYJUBQOLCAY-LBPRGKRZSA-N
MW371.38 g/mol
LogP1.03
Rot. Bonds8

About (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95557738) has the molecular formula C17H23F2N3O4 and a molecular weight of 371.38 g/mol. Its IUPAC name is (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95557738
Molecular FormulaC17H23F2N3O4
Molecular Weight371.38 g/mol
Exact Mass371.17
IUPAC Name(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCC(F)F)CO2
InChIInChI=1S/C17H23F2N3O4/c1-22-12(8-16(23)21-9-15(18)19)10-26-14-4-3-11(7-13(14)22)17(24)20-5-6-25-2/h3-4,7,12,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1
InChIKeyWTLCYJUBQOLCAY-LBPRGKRZSA-N
XLogP1.03
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95557738) is (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COCCNC(=O)c1ccc2c(c1)N(C)[C@@H](CC(=O)NCC(F)F)CO2.
What is the InChIKey of (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is WTLCYJUBQOLCAY-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F2N3O4/c1-22-12(8-16(23)21-9-15(18)19)10-26-14-4-3-11(7-13(14)22)17(24)20-5-6-25-2/h3-4,7,12,15H,5-6,8-10H2,1-2H3,(H,20,24)(H,21,23)/t12-/m0/s1.
What are the key properties of (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2,2-difluoroethylamino)-2-oxoethyl]-N-(2-methoxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95557738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).