(1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C26H34FN4O+ — CID 123865448

About (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 123865448) has the molecular formula C26H34FN4O+ and a molecular weight of 437.58 g/mol. Its IUPAC name is (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 123865448
• Molecular Formula: C26H34FN4O+
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(F)c5nc6cc[nH+]cc6[nH]5)CC[C@H]4C3CC[C@@H]12
• InChI: InChI=1S/C26H33FN4O/c1-25-11-8-17-15(4-7-21-26(17,2)12-9-22(32)31(21)3)16(25)5-6-18(25)23(27)24-29-19-10-13-28-14-20(19)30-24/h9-10,12-18,21,23H,4-8,11H2,1-3H3,(H,29,30)/p+1/t15?,16-,17?,18+,21+,23?,25-,26+/m0/s1
• InChIKey: VUZBFAGIQJESBO-QACSRVDYSA-O
• XLogP: 4.64
• TPSA: 63.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 123865448) is (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)C3CC[C@]4(C)[C@@H](C(F)c5nc6cc[nH+]cc6[nH]5)CC[C@H]4C3CC[C@@H]12.

What is the InChIKey of (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is VUZBFAGIQJESBO-QACSRVDYSA-O. The full InChI is InChI=1S/C26H33FN4O/c1-25-11-8-17-15(4-7-21-26(17,2)12-9-22(32)31(21)3)16(25)5-6-18(25)23(27)24-29-19-10-13-28-14-20(19)30-24/h9-10,12-18,21,23H,4-8,11H2,1-3H3,(H,29,30)/p+1/t15?,16-,17?,18+,21+,23?,25-,26+/m0/s1.

What are the key properties of (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?

(1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 437.58 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,5aR,9aR,11aS)-1-[fluoro(3H-imidazo[4,5-c]pyridin-5-ium-2-yl)methyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 123865448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).