N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

C22H27F6N5O5 — CID 118746782

IUPACN-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCc2cnc3n2CCN(CC2CCOC2)CC3)nc1
InChIInChI=1S/C18H25N5O.2C2HF3O2/c1-2-6-19-17(3-1)20-11-16-12-21-18-4-7-22(8-9-23(16)18)13-15-5-10-24-14-15;2*3-2(4,5)1(6)7/h1-3,6,12,15H,4-5,7-11,13-14H2,(H,19,20);2*(H,6,7)
InChIKeyDCBLHLPVBXTHDI-UHFFFAOYSA-N
MW555.48 g/mol
LogP3.05
Rot. Bonds5

About N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746782) has the molecular formula C22H27F6N5O5 and a molecular weight of 555.48 g/mol. Its IUPAC name is N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746782
Molecular FormulaC22H27F6N5O5
Molecular Weight555.48 g/mol
Exact Mass555.19
IUPAC NameN-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCc2cnc3n2CCN(CC2CCOC2)CC3)nc1
InChIInChI=1S/C18H25N5O.2C2HF3O2/c1-2-6-19-17(3-1)20-11-16-12-21-18-4-7-22(8-9-23(16)18)13-15-5-10-24-14-15;2*3-2(4,5)1(6)7/h1-3,6,12,15H,4-5,7-11,13-14H2,(H,19,20);2*(H,6,7)
InChIKeyDCBLHLPVBXTHDI-UHFFFAOYSA-N
XLogP3.05
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 118746782) is N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(NCc2cnc3n2CCN(CC2CCOC2)CC3)nc1.
What is the InChIKey of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DCBLHLPVBXTHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.2C2HF3O2/c1-2-6-19-17(3-1)20-11-16-12-21-18-4-7-22(8-9-23(16)18)13-15-5-10-24-14-15;2*3-2(4,5)1(6)7/h1-3,6,12,15H,4-5,7-11,13-14H2,(H,19,20);2*(H,6,7).
What are the key properties of N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 555.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(oxolan-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]pyridin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).