[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)

C26H27F6N5O6 — CID 155868021

IUPAC[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O2.2C2HF3O2/c1-25(2)18-6-4-16(5-7-18)22(28)26-11-9-20-24-15-19(27(20)13-12-26)17-8-10-23-21(14-17)29-3;2*3-2(4,5)1(6)7/h4-8,10,14-15H,9,11-13H2,1-3H3;2*(H,6,7)
InChIKeyMDVXJWZZMFSPSA-UHFFFAOYSA-N
MW619.52 g/mol
LogP3.98
Rot. Bonds4

About [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)

[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155868021) has the molecular formula C26H27F6N5O6 and a molecular weight of 619.52 g/mol. Its IUPAC name is [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID155868021
Molecular FormulaC26H27F6N5O6
Molecular Weight619.52 g/mol
Exact Mass619.19
IUPAC Name[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O2.2C2HF3O2/c1-25(2)18-6-4-16(5-7-18)22(28)26-11-9-20-24-15-19(27(20)13-12-26)17-8-10-23-21(14-17)29-3;2*3-2(4,5)1(6)7/h4-8,10,14-15H,9,11-13H2,1-3H3;2*(H,6,7)
InChIKeyMDVXJWZZMFSPSA-UHFFFAOYSA-N
XLogP3.98
TPSA138.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.52
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid) (CID 155868021) is [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid) is COc1cc(-c2cnc3n2CCN(C(=O)c2ccc(N(C)C)cc2)CC3)ccn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MDVXJWZZMFSPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2.2C2HF3O2/c1-25(2)18-6-4-16(5-7-18)22(28)26-11-9-20-24-15-19(27(20)13-12-26)17-8-10-23-21(14-17)29-3;2*3-2(4,5)1(6)7/h4-8,10,14-15H,9,11-13H2,1-3H3;2*(H,6,7).
What are the key properties of [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid)?
[4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 619.52 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)phenyl]-[3-(2-methoxy-4-pyridinyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155868021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).