N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C20H20F3N3O4 — CID 134805823

IUPACN-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCC(N)=O)cc(-c3ccccc3OC(F)(F)F)cc21
InChIInChI=1S/C20H20F3N3O4/c1-26-8-9-29-18-14(19(28)25-7-6-17(24)27)10-12(11-15(18)26)13-4-2-3-5-16(13)30-20(21,22)23/h2-5,10-11H,6-9H2,1H3,(H2,24,27)(H,25,28)
InChIKeyFTNTZVZCBAWDKI-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.69
Rot. Bonds6

About N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 134805823) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID134805823
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC NameN-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCN1CCOc2c(C(=O)NCCC(N)=O)cc(-c3ccccc3OC(F)(F)F)cc21
InChIInChI=1S/C20H20F3N3O4/c1-26-8-9-29-18-14(19(28)25-7-6-17(24)27)10-12(11-15(18)26)13-4-2-3-5-16(13)30-20(21,22)23/h2-5,10-11H,6-9H2,1H3,(H2,24,27)(H,25,28)
InChIKeyFTNTZVZCBAWDKI-UHFFFAOYSA-N
XLogP2.69
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 134805823) is N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is CN1CCOc2c(C(=O)NCCC(N)=O)cc(-c3ccccc3OC(F)(F)F)cc21.
What is the InChIKey of N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is FTNTZVZCBAWDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-26-8-9-29-18-14(19(28)25-7-6-17(24)27)10-12(11-15(18)26)13-4-2-3-5-16(13)30-20(21,22)23/h2-5,10-11H,6-9H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 423.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-4-methyl-6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 134805823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).