N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide

C29H27F2N3O5 — CID 153440018

About N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide

N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide (PubChem CID 153440018) has the molecular formula C29H27F2N3O5 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
• PubChem CID: 153440018
• Molecular Formula: C29H27F2N3O5
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
• SMILES: CC12OCCCN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)c3n1C2CC3
• InChI: InChI=1S/C29H27F2N3O5/c1-29-22-11-10-21-23(27(36)32-15-18-8-9-19(30)14-20(18)31)25(35)26(38-16-17-6-3-2-4-7-17)24(34(21)22)28(37)33(29)12-5-13-39-29/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,32,36)
• InChIKey: QFYJGHDYIUKETH-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide (CID 153440018) is N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide is CC12OCCCN1C(=O)c1c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)cc3F)c3n1C2CC3.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?

The InChIKey is QFYJGHDYIUKETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N3O5/c1-29-22-11-10-21-23(27(36)32-15-18-8-9-19(30)14-20(18)31)25(35)26(38-16-17-6-3-2-4-7-17)24(34(21)22)28(37)33(29)12-5-13-39-29/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,32,36).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?

N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-2-methyl-8,11-dioxo-10-phenylmethoxy-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide is sourced from PubChem (CID 153440018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).