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

C18H24F3N3O4S — CID 118743046

IUPAC1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CC1CC1)CCN(S(=O)(=O)C1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-12-2-5-14-11-19(22(20,21)15-6-7-15)9-8-18(16(14)17-12)10-13-3-4-13;3-2(4,5)1(6)7/h2,5,13,15H,3-4,6-11H2,1H3;(H,6,7)
InChIKeyGGQVUQAANHYDOS-UHFFFAOYSA-N
MW435.47 g/mol
LogP2.55
Rot. Bonds4

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

1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118743046) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118743046
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(n1)N(CC1CC1)CCN(S(=O)(=O)C1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c1-12-2-5-14-11-19(22(20,21)15-6-7-15)9-8-18(16(14)17-12)10-13-3-4-13;3-2(4,5)1(6)7/h2,5,13,15H,3-4,6-11H2,1H3;(H,6,7)
InChIKeyGGQVUQAANHYDOS-UHFFFAOYSA-N
XLogP2.55
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118743046) is 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccc2c(n1)N(CC1CC1)CCN(S(=O)(=O)C1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is GGQVUQAANHYDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c1-12-2-5-14-11-19(22(20,21)15-6-7-15)9-8-18(16(14)17-12)10-13-3-4-13;3-2(4,5)1(6)7/h2,5,13,15H,3-4,6-11H2,1H3;(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid?
1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-cyclopropylsulfonyl-8-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).