4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O5 — CID 155843508

IUPAC4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(CC2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O.2C2HF3O2/c1-13-3-6-15-12-18(11-14-4-5-14)7-8-19(9-10-20-2)16(15)17-13;2*3-2(4,5)1(6)7/h3,6,14H,4-5,7-12H2,1-2H3;2*(H,6,7)
InChIKeyXEPOPRXPOLTROE-UHFFFAOYSA-N
MW503.44 g/mol
LogP3.34
Rot. Bonds5

About 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)

4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843508) has the molecular formula C20H27F6N3O5 and a molecular weight of 503.44 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843508
Molecular FormulaC20H27F6N3O5
Molecular Weight503.44 g/mol
Exact Mass503.19
IUPAC Name4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(CC2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25N3O.2C2HF3O2/c1-13-3-6-15-12-18(11-14-4-5-14)7-8-19(9-10-20-2)16(15)17-13;2*3-2(4,5)1(6)7/h3,6,14H,4-5,7-12H2,1-2H3;2*(H,6,7)
InChIKeyXEPOPRXPOLTROE-UHFFFAOYSA-N
XLogP3.34
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyethyl)-8-methyl-4-methylsulfonyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743035
1-(2-methoxyethyl)-8-methyl-4-(6-methylpyridazin-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746565
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-morpholin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155843078
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155836338
N-cyclopropyl-1-(cyclopropylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743546
[1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-pyrazin-2-ylmethanone
CID 97469118
4-(furan-3-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155839614
2-(cyclopropylmethyl)-5-(methoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 155846251
4-(1,3-benzodioxol-5-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 155827597
2-(cyclopropylmethyl)-7-[(6-methyl-2-pyridinyl)methoxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tris(2,2,2-trifluoroacetic acid)
CID 155835260
1-(cyclohexylmethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
CID 26316520
1-[7-(cyclopentylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 118745835

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 155843508) is 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is COCCN1CCN(CC2CC2)Cc2ccc(C)nc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XEPOPRXPOLTROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.2C2HF3O2/c1-13-3-6-15-12-18(11-14-4-5-14)7-8-19(9-10-20-2)16(15)17-13;2*3-2(4,5)1(6)7/h3,6,14H,4-5,7-12H2,1-2H3;2*(H,6,7).
What are the key properties of 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 503.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).