ARDLHEQCLSBWBB-UHFFFAOYSA-N

C₃₂H₂₉FN₆O₃ — CID 121249742

About ARDLHEQCLSBWBB-UHFFFAOYSA-N

ARDLHEQCLSBWBB-UHFFFAOYSA-N (PubChem CID 121249742) has the molecular formula C₃₂H₂₉FN₆O₃ and a molecular weight of 564.62 g/mol. Its IUPAC name is 8-cyclopropyl-4-[3-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

• Compound Name: ARDLHEQCLSBWBB-UHFFFAOYSA-N
• PubChem CID: 121249742
• Molecular Formula: C₃₂H₂₉FN₆O₃
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.23
• IUPAC Name: 8-cyclopropyl-4-[3-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one
• SMILES: CN(C)c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)nc1
• InChI: InChI=1S/C32H29FN6O3/c1-38(2)20-8-9-25(35-16-20)30-36-29-22(10-11-34-31(29)37-30)21-4-3-5-26(23(21)17-40)39-12-13-42-27-15-19(18-6-7-18)14-24(33)28(27)32(39)41/h3-5,8-11,14-16,18,40H,6-7,12-13,17H2,1-2H3,(H,34,36,37)
• InChIKey: ARDLHEQCLSBWBB-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ARDLHEQCLSBWBB-UHFFFAOYSA-N?

The IUPAC name of ARDLHEQCLSBWBB-UHFFFAOYSA-N (CID 121249742) is 8-cyclopropyl-4-[3-[2-[5-(dimethylamino)-2-pyridinyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(hydroxymethyl)phenyl]-6-fluoro-2,3-dihydro-1,4-benzoxazepin-5-one.

What is the SMILES notation for ARDLHEQCLSBWBB-UHFFFAOYSA-N?

The canonical SMILES for ARDLHEQCLSBWBB-UHFFFAOYSA-N is CN(C)c1ccc(-c2nc3nccc(-c4cccc(N5CCOc6cc(C7CC7)cc(F)c6C5=O)c4CO)c3[nH]2)nc1.

What is the InChIKey of ARDLHEQCLSBWBB-UHFFFAOYSA-N?

The InChIKey is ARDLHEQCLSBWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-38(2)20-8-9-25(35-16-20)30-36-29-22(10-11-34-31(29)37-30)21-4-3-5-26(23(21)17-40)39-12-13-42-27-15-19(18-6-7-18)14-24(33)28(27)32(39)41/h3-5,8-11,14-16,18,40H,6-7,12-13,17H2,1-2H3,(H,34,36,37).

What are the key properties of ARDLHEQCLSBWBB-UHFFFAOYSA-N?

ARDLHEQCLSBWBB-UHFFFAOYSA-N has a molecular weight of 564.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ARDLHEQCLSBWBB-UHFFFAOYSA-N is sourced from PubChem (CID 121249742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121249742 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.