N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C21H21F3N4O3 — CID 46837011

IUPACN-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1cnc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(C#CCN(C)C)c1
InChIInChI=1S/C21H21F3N4O3/c1-13-9-14(5-4-8-28(2)3)19(26-11-13)27-20(29)18-12-25-16-10-15(31-21(22,23)24)6-7-17(16)30-18/h6-7,9-11,18,25H,8,12H2,1-3H3,(H,26,27,29)
InChIKeyFUKQNMGWGLBGNO-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.01
Rot. Bonds4

About N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 46837011) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID46837011
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1cnc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(C#CCN(C)C)c1
InChIInChI=1S/C21H21F3N4O3/c1-13-9-14(5-4-8-28(2)3)19(26-11-13)27-20(29)18-12-25-16-10-15(31-21(22,23)24)6-7-17(16)30-18/h6-7,9-11,18,25H,8,12H2,1-3H3,(H,26,27,29)
InChIKeyFUKQNMGWGLBGNO-UHFFFAOYSA-N
XLogP3.01
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 46837011) is N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1cnc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(C#CCN(C)C)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is FUKQNMGWGLBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c1-13-9-14(5-4-8-28(2)3)19(26-11-13)27-20(29)18-12-25-16-10-15(31-21(22,23)24)6-7-17(16)30-18/h6-7,9-11,18,25H,8,12H2,1-3H3,(H,26,27,29).
What are the key properties of N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 434.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)prop-1-ynyl]-5-methyl-2-pyridinyl]-6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 46837011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).