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

C22H27F6N3O7 — CID 118745687

IUPAC2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-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(C1CCOC1)CC2
InChIInChI=1S/C18H25N3O3.2C2HF3O2/c22-18(23)15-9-13-3-6-21(14-5-8-24-11-14)7-4-16(13)20-17(15)19-10-12-1-2-12;2*3-2(4,5)1(6)7/h9,12,14H,1-8,10-11H2,(H,19,20)(H,22,23);2*(H,6,7)
InChIKeyNVQIZEOJCOCOGU-UHFFFAOYSA-N
MW559.46 g/mol
LogP3.06
Rot. Bonds5

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

2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745687) has the molecular formula C22H27F6N3O7 and a molecular weight of 559.46 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745687
Molecular FormulaC22H27F6N3O7
Molecular Weight559.46 g/mol
Exact Mass559.18
IUPAC Name2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-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(C1CCOC1)CC2
InChIInChI=1S/C18H25N3O3.2C2HF3O2/c22-18(23)15-9-13-3-6-21(14-5-8-24-11-14)7-4-16(13)20-17(15)19-10-12-1-2-12;2*3-2(4,5)1(6)7/h9,12,14H,1-8,10-11H2,(H,19,20)(H,22,23);2*(H,6,7)
InChIKeyNVQIZEOJCOCOGU-UHFFFAOYSA-N
XLogP3.06
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.46
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-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-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 118745687) is 2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-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-(oxolan-3-yl)-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-(oxolan-3-yl)-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(C1CCOC1)CC2.
What is the InChIKey of 2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NVQIZEOJCOCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.2C2HF3O2/c22-18(23)15-9-13-3-6-21(14-5-8-24-11-14)7-4-16(13)20-17(15)19-10-12-1-2-12;2*3-2(4,5)1(6)7/h9,12,14H,1-8,10-11H2,(H,19,20)(H,22,23);2*(H,6,7).
What are the key properties of 2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-7-(oxolan-3-yl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).