2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C23H25F6N3O7 — CID 155840577

IUPAC2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1NCC1CC1)CCN(Cc1ccco1)CC2
InChIInChI=1S/C19H23N3O3.2C2HF3O2/c23-19(24)16-10-14-5-7-22(12-15-2-1-9-25-15)8-6-17(14)21-18(16)20-11-13-3-4-13;2*3-2(4,5)1(6)7/h1-2,9-10,13H,3-8,11-12H2,(H,20,21)(H,23,24);2*(H,6,7)
InChIKeySLRYNMMYORJXCW-UHFFFAOYSA-N
MW569.46 g/mol
LogP4.06
Rot. Bonds6

About 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155840577) has the molecular formula C23H25F6N3O7 and a molecular weight of 569.46 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID155840577
Molecular FormulaC23H25F6N3O7
Molecular Weight569.46 g/mol
Exact Mass569.16
IUPAC Name2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1NCC1CC1)CCN(Cc1ccco1)CC2
InChIInChI=1S/C19H23N3O3.2C2HF3O2/c23-19(24)16-10-14-5-7-22(12-15-2-1-9-25-15)8-6-17(14)21-18(16)20-11-13-3-4-13;2*3-2(4,5)1(6)7/h1-2,9-10,13H,3-8,11-12H2,(H,20,21)(H,23,24);2*(H,6,7)
InChIKeySLRYNMMYORJXCW-UHFFFAOYSA-N
XLogP4.06
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.46
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 155840577) is 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)c1cc2c(nc1NCC1CC1)CCN(Cc1ccco1)CC2.
What is the InChIKey of 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SLRYNMMYORJXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.2C2HF3O2/c23-19(24)16-10-14-5-7-22(12-15-2-1-9-25-15)8-6-17(14)21-18(16)20-11-13-3-4-13;2*3-2(4,5)1(6)7/h1-2,9-10,13H,3-8,11-12H2,(H,20,21)(H,23,24);2*(H,6,7).
What are the key properties of 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 4.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155840577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).