1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone

C12H14F3N3O2 — CID 130229346

IUPAC1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
SMILESCOc1nc2c(cc1N)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H14F3N3O2/c1-20-10-8(16)6-7-2-4-18(5-3-9(7)17-10)11(19)12(13,14)15/h6H,2-5,16H2,1H3
InChIKeyBNHKHCLWYYUGGS-UHFFFAOYSA-N
MW289.26 g/mol
LogP1.16
Rot. Bonds1

About 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone

1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone (PubChem CID 130229346) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
PubChem CID130229346
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone
SMILESCOc1nc2c(cc1N)CCN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H14F3N3O2/c1-20-10-8(16)6-7-2-4-18(5-3-9(7)17-10)11(19)12(13,14)15/h6H,2-5,16H2,1H3
InChIKeyBNHKHCLWYYUGGS-UHFFFAOYSA-N
XLogP1.16
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone (CID 130229346) is 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone is COc1nc2c(cc1N)CCN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
The InChIKey is BNHKHCLWYYUGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-20-10-8(16)6-7-2-4-18(5-3-9(7)17-10)11(19)12(13,14)15/h6H,2-5,16H2,1H3.
What are the key properties of 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone?
1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone has a molecular weight of 289.26 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methoxy-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 130229346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).