3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide

C28H31FN4O7 — CID 143931667

About 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide

3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide (PubChem CID 143931667) has the molecular formula C28H31FN4O7 and a molecular weight of 554.58 g/mol. Its IUPAC name is 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide.

Molecular Properties

• Compound Name: 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
• PubChem CID: 143931667
• Molecular Formula: C28H31FN4O7
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.22
• IUPAC Name: 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide
• SMILES: COCCNC(=O)c1c(O)c2ncc(CC3C=CC(F)=CC3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3
• InChI: InChI=1S/C28H31FN4O7/c1-28(2)15-39-11-9-33(28)26(36)19-14-32-22-21(23(34)20(27(32)37)25(35)30-8-10-38-3)31-13-17(24(22)40-19)12-16-4-6-18(29)7-5-16/h4,6-7,13-14,16,34H,5,8-12,15H2,1-3H3,(H,30,35)
• InChIKey: CSLAIQXLCWPKAJ-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 132.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?

The IUPAC name of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide (CID 143931667) is 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide.

What is the SMILES notation for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?

The canonical SMILES for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide is COCCNC(=O)c1c(O)c2ncc(CC3C=CC(F)=CC3)c3c2n(c1=O)C=C(C(=O)N1CCOCC1(C)C)O3.

What is the InChIKey of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?

The InChIKey is CSLAIQXLCWPKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O7/c1-28(2)15-39-11-9-33(28)26(36)19-14-32-22-21(23(34)20(27(32)37)25(35)30-8-10-38-3)31-13-17(24(22)40-19)12-16-4-6-18(29)7-5-16/h4,6-7,13-14,16,34H,5,8-12,15H2,1-3H3,(H,30,35).

What are the key properties of 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide?

3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide has a molecular weight of 554.58 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-dimethylmorpholine-4-carbonyl)-6-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-10-hydroxy-N-(2-methoxyethyl)-12-oxo-4-oxa-1,8-diazatricyclo[7.3.1.05,13]trideca-2,5(13),6,8,10-pentaene-11-carboxamide is sourced from PubChem (CID 143931667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).