N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid

C29H30F3N5O4 — CID 67460899

IUPACN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC#Cc1cc(N2C3CCC2CC3)ccc1NC(=O)C1CNc2cc(C#N)ccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O2.C2HF3O2/c1-31(2)13-3-4-19-15-22(32-20-6-7-21(32)9-8-20)10-11-23(19)30-27(33)26-17-29-24-14-18(16-28)5-12-25(24)34-26;3-2(4,5)1(6)7/h5,10-12,14-15,20-21,26,29H,6-9,13,17H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyJSXSOCBORMBGQQ-UHFFFAOYSA-N
MW569.58 g/mol
LogP4.05
Rot. Bonds4

About N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67460899) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67460899
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC NameN-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC#Cc1cc(N2C3CCC2CC3)ccc1NC(=O)C1CNc2cc(C#N)ccc2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O2.C2HF3O2/c1-31(2)13-3-4-19-15-22(32-20-6-7-21(32)9-8-20)10-11-23(19)30-27(33)26-17-29-24-14-18(16-28)5-12-25(24)34-26;3-2(4,5)1(6)7/h5,10-12,14-15,20-21,26,29H,6-9,13,17H2,1-2H3,(H,30,33);(H,6,7)
InChIKeyJSXSOCBORMBGQQ-UHFFFAOYSA-N
XLogP4.05
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67460899) is N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CC#Cc1cc(N2C3CCC2CC3)ccc1NC(=O)C1CNc2cc(C#N)ccc2O1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JSXSOCBORMBGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2.C2HF3O2/c1-31(2)13-3-4-19-15-22(32-20-6-7-21(32)9-8-20)10-11-23(19)30-27(33)26-17-29-24-14-18(16-28)5-12-25(24)34-26;3-2(4,5)1(6)7/h5,10-12,14-15,20-21,26,29H,6-9,13,17H2,1-2H3,(H,30,33);(H,6,7).
What are the key properties of N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid?
N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 569.58 g/mol, XLogP of 4.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-cyano-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67460899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).