1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one

C44H35N7O4 — CID 135280535

About 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one

1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 135280535) has the molecular formula C44H35N7O4 and a molecular weight of 725.81 g/mol. Its IUPAC name is 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 135280535
• Molecular Formula: C44H35N7O4
• Molecular Weight: 725.81 g/mol
• Exact Mass: 725.28
• IUPAC Name: 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(c2nc3cc(-c4cc(O)cc5ccccc45)cc(Cc4ccc5[nH]ncc5c4-c4ccc5c(c4)ncn5C4CN(C(=O)C=C)C4)c3o2)C1
• InChI: InChI=1S/C44H35N7O4/c1-3-40(53)49-20-30(21-49)44-47-38-17-28(34-18-32(52)15-25-7-5-6-8-33(25)34)14-29(43(38)55-44)13-26-9-11-36-35(19-46-48-36)42(26)27-10-12-39-37(16-27)45-24-51(39)31-22-50(23-31)41(54)4-2/h3-12,14-19,24,30-31,52H,1-2,13,20-23H2,(H,46,48)
• InChIKey: HLTDBSPAQXKVHF-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 133.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.81
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one (CID 135280535) is 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(c2nc3cc(-c4cc(O)cc5ccccc45)cc(Cc4ccc5[nH]ncc5c4-c4ccc5c(c4)ncn5C4CN(C(=O)C=C)C4)c3o2)C1.

What is the InChIKey of 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is HLTDBSPAQXKVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N7O4/c1-3-40(53)49-20-30(21-49)44-47-38-17-28(34-18-32(52)15-25-7-5-6-8-33(25)34)14-29(43(38)55-44)13-26-9-11-36-35(19-46-48-36)42(26)27-10-12-39-37(16-27)45-24-51(39)31-22-50(23-31)41(54)4-2/h3-12,14-19,24,30-31,52H,1-2,13,20-23H2,(H,46,48).

What are the key properties of 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 725.81 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-(3-hydroxynaphthalen-1-yl)-7-[[4-[1-(1-prop-2-enoylazetidin-3-yl)benzimidazol-5-yl]-1H-indazol-5-yl]methyl]-1,3-benzoxazol-2-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135280535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).