2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one

C30H33FN4O3 — CID 169163305

About 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one

2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one (PubChem CID 169163305) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one
• PubChem CID: 169163305
• Molecular Formula: C30H33FN4O3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.25
• IUPAC Name: 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one
• SMILES: C=C/C=C\C=C(/CC)C(OC(C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2cccc(F)c2o1)=C(C)C)=C(C)C
• InChI: InChI=1S/C30H33FN4O3/c1-7-9-10-12-20(8-2)26(18(3)4)37-27(19(5)6)30(36)35-16-15-22-24(33-17-32-22)25(35)29-34-23-14-11-13-21(31)28(23)38-29/h7,9-14,17,25H,1,8,15-16H2,2-6H3,(H,32,33)/b10-9-,20-12+/t25-/m0/s1
• InChIKey: ZHRNISFUQKUGCJ-OLSFTZLQSA-N
• XLogP: 6.85
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one?

The IUPAC name of 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one (CID 169163305) is 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one.

What is the SMILES notation for 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one?

The canonical SMILES for 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one is C=C/C=C\C=C(/CC)C(OC(C(=O)N1CCc2[nH]cnc2[C@H]1c1nc2cccc(F)c2o1)=C(C)C)=C(C)C.

What is the InChIKey of 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one?

The InChIKey is ZHRNISFUQKUGCJ-OLSFTZLQSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-7-9-10-12-20(8-2)26(18(3)4)37-27(19(5)6)30(36)35-16-15-22-24(33-17-32-22)25(35)29-34-23-14-11-13-21(31)28(23)38-29/h7,9-14,17,25H,1,8,15-16H2,2-6H3,(H,32,33)/b10-9-,20-12+/t25-/m0/s1.

What are the key properties of 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one?

2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one has a molecular weight of 516.62 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E,6Z)-4-ethyl-2-methylnona-2,4,6,8-tetraen-3-yl]oxy-1-[(4S)-4-(7-fluoro-1,3-benzoxazol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 169163305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).