9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine

C25H21F4N5O — CID 25184936

IUPAC9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine
SMILESNC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
InChIInChI=1S/C25H21F4N5O/c26-21-20(7-4-13-31-21)16-5-3-6-18(15-16)24(17-8-10-19(11-9-17)35-25(27,28)29)22-32-12-1-2-14-34(22)23(30)33-24/h3-11,13,15H,1-2,12,14H2,(H2,30,33)
InChIKeyAMHTVOUZASNVCQ-UHFFFAOYSA-N
MW483.47 g/mol
LogP4.85
Rot. Bonds4

About 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine

9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine (PubChem CID 25184936) has the molecular formula C25H21F4N5O and a molecular weight of 483.47 g/mol. Its IUPAC name is 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine.

Molecular Properties

Compound Name9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine
PubChem CID25184936
Molecular FormulaC25H21F4N5O
Molecular Weight483.47 g/mol
Exact Mass483.17
IUPAC Name9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine
SMILESNC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
InChIInChI=1S/C25H21F4N5O/c26-21-20(7-4-13-31-21)16-5-3-6-18(15-16)24(17-8-10-19(11-9-17)35-25(27,28)29)22-32-12-1-2-14-34(22)23(30)33-24/h3-11,13,15H,1-2,12,14H2,(H2,30,33)
InChIKeyAMHTVOUZASNVCQ-UHFFFAOYSA-N
XLogP4.85
TPSA76.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine?
The IUPAC name of 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine (CID 25184936) is 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine.
What is the SMILES notation for 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine?
The canonical SMILES for 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine is NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12.
What is the InChIKey of 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine?
The InChIKey is AMHTVOUZASNVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O/c26-21-20(7-4-13-31-21)16-5-3-6-18(15-16)24(17-8-10-19(11-9-17)35-25(27,28)29)22-32-12-1-2-14-34(22)23(30)33-24/h3-11,13,15H,1-2,12,14H2,(H2,30,33).
What are the key properties of 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine?
9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine has a molecular weight of 483.47 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-fluoro-3-pyridinyl)phenyl]-9-[4-(trifluoromethoxy)phenyl]-2,3,4,5-tetrahydroimidazo[1,5-a][1,3]diazepin-7-amine is sourced from PubChem (CID 25184936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).