N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

C21H19F2N3O5 — CID 140649065

About N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide

N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (PubChem CID 140649065) has the molecular formula C21H19F2N3O5 and a molecular weight of 431.40 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• PubChem CID: 140649065
• Molecular Formula: C21H19F2N3O5
• Molecular Weight: 431.40 g/mol
• Exact Mass: 431.13
• IUPAC Name: N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
• SMILES: O=C(NCc1ccc(F)c(F)c1)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2
• InChI: InChI=1S/C21H19F2N3O5/c22-14-4-1-10(5-15(14)23)7-24-20(29)13-8-25-9-16-26(11-2-3-12(6-11)31-16)21(30)17(25)19(28)18(13)27/h1,4-5,8,11-12,16,28H,2-3,6-7,9H2,(H,24,29)
• InChIKey: TYAJUGKTGNSMBZ-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.40
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The IUPAC name of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide (CID 140649065) is N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide.

What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is O=C(NCc1ccc(F)c(F)c1)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2.

What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

The InChIKey is TYAJUGKTGNSMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O5/c22-14-4-1-10(5-15(14)23)7-24-20(29)13-8-25-9-16-26(11-2-3-12(6-11)31-16)21(30)17(25)19(28)18(13)27/h1,4-5,8,11-12,16,28H,2-3,6-7,9H2,(H,24,29).

What are the key properties of N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide?

N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide has a molecular weight of 431.40 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 140649065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).