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

C22H25F6N3O5 — CID 118745749

IUPAC1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CC1CC1)CCN(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.2C2HF3O2/c1-14-4-7-16-12-20(13-17-3-2-10-22-17)8-9-21(18(16)19-14)11-15-5-6-15;2*3-2(4,5)1(6)7/h2-4,7,10,15H,5-6,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeySVHNVSOTTOMDRE-UHFFFAOYSA-N
MW525.45 g/mol
LogP4.48
Rot. Bonds4

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

1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745749) has the molecular formula C22H25F6N3O5 and a molecular weight of 525.45 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745749
Molecular FormulaC22H25F6N3O5
Molecular Weight525.45 g/mol
Exact Mass525.17
IUPAC Name1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc2c(n1)N(CC1CC1)CCN(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O.2C2HF3O2/c1-14-4-7-16-12-20(13-17-3-2-10-22-17)8-9-21(18(16)19-14)11-15-5-6-15;2*3-2(4,5)1(6)7/h2-4,7,10,15H,5-6,8-9,11-13H2,1H3;2*(H,6,7)
InChIKeySVHNVSOTTOMDRE-UHFFFAOYSA-N
XLogP4.48
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methafurylene fumarate
CID 6433437
(Azepan-1-Yl)(2-{[(Furan-2-Yl)methyl]amino}-6-Methylpyridin-3-Yl)methanone
CID 59625393
7-(Furan-2-ylmethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743419
Pyridine, 2-((2-(dimethylamino)ethyl)furfurylamino)-, fumarate
CID 6444558
[1-[2-(dimethylamino)ethyl]-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]-(furan-2-yl)methanone
CID 97391279
4-(furan-2-ylmethyl)-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97468875
2-[4-(furan-2-ylmethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]-N,N-dimethylethanamine
CID 97468915
4-(furan-2-ylmethyl)-1,8-dimethyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469080
4-(furan-2-ylmethyl)-1-(2-methoxyethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97469104
1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
CID 97520933
7-(Furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118744160
[(2S)-5-(furan-2-ylmethyl)-1,9-dimethyl-2,3,4,6-tetrahydropyrido[2,3-b][1,5]diazocin-2-yl]methanol
CID 75529281

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) (CID 118745749) is 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-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 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is Cc1ccc2c(n1)N(CC1CC1)CCN(Cc1ccco1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SVHNVSOTTOMDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O.2C2HF3O2/c1-14-4-7-16-12-20(13-17-3-2-10-22-17)8-9-21(18(16)19-14)11-15-5-6-15;2*3-2(4,5)1(6)7/h2-4,7,10,15H,5-6,8-9,11-13H2,1H3;2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 525.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(furan-2-ylmethyl)-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).