(E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one

C23H22F3N7O3 — CID 118394559

IUPAC(E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H22F3N7O3/c24-16-11-14(1-3-20(16)36-23(25)26)2-4-21(34)31-7-5-15-12-18(29-33(15)10-9-31)22(35)32-8-6-17-19(13-32)28-30-27-17/h1-4,11-12,23H,5-10,13H2,(H,27,28,30)/b4-2+
InChIKeyZVBXGHZQUZNITD-DUXPYHPUSA-N
MW501.47 g/mol
LogP2.04
Rot. Bonds5

About (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one

(E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one (PubChem CID 118394559) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
PubChem CID118394559
Molecular FormulaC23H22F3N7O3
Molecular Weight501.47 g/mol
Exact Mass501.17
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(OC(F)F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1
InChIInChI=1S/C23H22F3N7O3/c24-16-11-14(1-3-20(16)36-23(25)26)2-4-21(34)31-7-5-15-12-18(29-33(15)10-9-31)22(35)32-8-6-17-19(13-32)28-30-27-17/h1-4,11-12,23H,5-10,13H2,(H,27,28,30)/b4-2+
InChIKeyZVBXGHZQUZNITD-DUXPYHPUSA-N
XLogP2.04
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one (CID 118394559) is (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(OC(F)F)c(F)c1)N1CCc2cc(C(=O)N3CCc4n[nH]nc4C3)nn2CC1.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
The InChIKey is ZVBXGHZQUZNITD-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c24-16-11-14(1-3-20(16)36-23(25)26)2-4-21(34)31-7-5-15-12-18(29-33(15)10-9-31)22(35)32-8-6-17-19(13-32)28-30-27-17/h1-4,11-12,23H,5-10,13H2,(H,27,28,30)/b4-2+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one?
(E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one has a molecular weight of 501.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-fluorophenyl]-1-[2-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-6-yl]prop-2-en-1-one is sourced from PubChem (CID 118394559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).