1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C20H29F3N4O4 — CID 118743924

IUPAC1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CN(CC2CCOCC2)Cc2nccn2C1
InChIInChI=1S/C18H28N4O2.C2HF3O2/c23-18-2-1-6-22(18)13-16-11-20(10-15-3-8-24-9-4-15)14-17-19-5-7-21(17)12-16;3-2(4,5)1(6)7/h5,7,15-16H,1-4,6,8-14H2;(H,6,7)
InChIKeyMBUMHCZCUIYPCI-UHFFFAOYSA-N
MW446.47 g/mol
LogP2.00
Rot. Bonds4

About 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118743924) has the molecular formula C20H29F3N4O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID118743924
Molecular FormulaC20H29F3N4O4
Molecular Weight446.47 g/mol
Exact Mass446.21
IUPAC Name1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCCN1CC1CN(CC2CCOCC2)Cc2nccn2C1
InChIInChI=1S/C18H28N4O2.C2HF3O2/c23-18-2-1-6-22(18)13-16-11-20(10-15-3-8-24-9-4-15)14-17-19-5-7-21(17)12-16;3-2(4,5)1(6)7/h5,7,15-16H,1-4,6,8-14H2;(H,6,7)
InChIKeyMBUMHCZCUIYPCI-UHFFFAOYSA-N
XLogP2.00
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 118743924) is 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCCN1CC1CN(CC2CCOCC2)Cc2nccn2C1.
What is the InChIKey of 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is MBUMHCZCUIYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.C2HF3O2/c23-18-2-1-6-22(18)13-16-11-20(10-15-3-8-24-9-4-15)14-17-19-5-7-21(17)12-16;3-2(4,5)1(6)7/h5,7,15-16H,1-4,6,8-14H2;(H,6,7).
What are the key properties of 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).