1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C48H46F2N8O7S2 — CID 177288923

About 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 177288923) has the molecular formula C48H46F2N8O7S2 and a molecular weight of 949.07 g/mol. Its IUPAC name is 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• PubChem CID: 177288923
• Molecular Formula: C48H46F2N8O7S2
• Molecular Weight: 949.07 g/mol
• Exact Mass: 948.29
• IUPAC Name: 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2S(=O)(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2S(=O)(=O)c2ccccc2)cc(C)c1F
• InChI: InChI=1S/C48H46F2N8O7S2/c1-28-19-33(20-29(2)44(28)49)56-46(55-17-16-54(47(55)59)40-14-13-39-36(45(40)50)25-51-53(39)5)43-37(52-56)23-34-26-64-27-41(43)57(34)67(62,63)42-22-32-21-30(31-15-18-65-48(3,4)24-31)11-12-38(32)58(42)66(60,61)35-9-7-6-8-10-35/h6-14,16-17,19-22,25,31,34,41H,15,18,23-24,26-27H2,1-5H3/t31-,34-,41-/m0/s1
• InChIKey: QROCZDNAUPSWKP-KWMYPKKDSA-N
• XLogP: 7.15
• TPSA: 157.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.07
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The IUPAC name of 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 177288923) is 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

What is the SMILES notation for 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The canonical SMILES for 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2COC[C@H](C3)N2S(=O)(=O)c2cc3cc([C@H]4CCOC(C)(C)C4)ccc3n2S(=O)(=O)c2ccccc2)cc(C)c1F.

What is the InChIKey of 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

The InChIKey is QROCZDNAUPSWKP-KWMYPKKDSA-N. The full InChI is InChI=1S/C48H46F2N8O7S2/c1-28-19-33(20-29(2)44(28)49)56-46(55-17-16-54(47(55)59)40-14-13-39-36(45(40)50)25-51-53(39)5)43-37(52-56)23-34-26-64-27-41(43)57(34)67(62,63)42-22-32-21-30(31-15-18-65-48(3,4)24-31)11-12-38(32)58(42)66(60,61)35-9-7-6-8-10-35/h6-14,16-17,19-22,25,31,34,41H,15,18,23-24,26-27H2,1-5H3/t31-,34-,41-/m0/s1.

What are the key properties of 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?

1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 949.07 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,8S)-12-[1-(benzenesulfonyl)-5-[(4S)-2,2-dimethyloxan-4-yl]indol-2-yl]sulfonyl-4-(4-fluoro-3,5-dimethylphenyl)-10-oxa-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 177288923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).