cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide

C82H93Cl2F3N12O8 — CID 167668591

About cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide

cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (PubChem CID 167668591) has the molecular formula C82H93Cl2F3N12O8 and a molecular weight of 1502.62 g/mol. Its IUPAC name is cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
• PubChem CID: 167668591
• Molecular Formula: C82H93Cl2F3N12O8
• Molecular Weight: 1502.62 g/mol
• Exact Mass: 1500.66
• IUPAC Name: cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide
• SMILES: C#CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(C)O)c4c3)c(Cl)cn2)C1.CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4ncn(C(C)C)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nc5n(c4c3)C(C)(C)COC5)c(Cl)cn2)C1
• InChI: InChI=1S/C28H32ClFN4O3.C28H30ClFN4O3.C26H31FN4O2/c1-4-19(35)9-16-6-5-7-17(8-16)27(36)32-24-12-20(21(29)13-31-24)18-10-22(30)26-23(11-18)34-25(33-26)14-37-15-28(34,2)3;1-5-7-19(35)11-16-8-6-9-17(10-16)27(36)32-24-14-20(22(29)15-31-24)18-12-21-25(23(30)13-18)33-34(4)26(21)28(2,3)37;1-15(2)31-14-29-25-22(27)10-20(11-23(25)31)21-12-24(28-13-16(21)3)30-26(33)19-7-5-6-18(9-19)8-17(4)32/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,31,32,36);1,12-17,37H,6-11H2,2-4H3,(H,31,32,36);10-15,18-19H,5-9H2,1-4H3,(H,28,30,33)/t2*16-,17+;18-,19-/m110/s1
• InChIKey: SZSKRKCIJDVSOT-OJGAEGTPSA-N
• XLogP: 17.50
• TPSA: 260.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.62
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

The IUPAC name of cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide (CID 167668591) is cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide.

What is the SMILES notation for cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

The canonical SMILES for cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is C#CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nn(C)c(C(C)(C)O)c4c3)c(Cl)cn2)C1.CC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4ncn(C(C)C)c4c3)c(C)cn2)C1.CCC(=O)C[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cc(F)c4nc5n(c4c3)C(C)(C)COC5)c(Cl)cn2)C1.

What is the InChIKey of cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

The InChIKey is SZSKRKCIJDVSOT-OJGAEGTPSA-N. The full InChI is InChI=1S/C28H32ClFN4O3.C28H30ClFN4O3.C26H31FN4O2/c1-4-19(35)9-16-6-5-7-17(8-16)27(36)32-24-12-20(21(29)13-31-24)18-10-22(30)26-23(11-18)34-25(33-26)14-37-15-28(34,2)3;1-5-7-19(35)11-16-8-6-9-17(10-16)27(36)32-24-14-20(22(29)15-31-24)18-12-21-25(23(30)13-18)33-34(4)26(21)28(2,3)37;1-15(2)31-14-29-25-22(27)10-20(11-23(25)31)21-12-24(28-13-16(21)3)30-26(33)19-7-5-6-18(9-19)8-17(4)32/h10-13,16-17H,4-9,14-15H2,1-3H3,(H,31,32,36);1,12-17,37H,6-11H2,2-4H3,(H,31,32,36);10-15,18-19H,5-9H2,1-4H3,(H,28,30,33)/t2*16-,17+;18-,19-/m110/s1.

What are the key properties of cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide?

cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide has a molecular weight of 1502.62 g/mol, XLogP of 17.50, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[5-chloro-4-(9-fluoro-4,4-dimethyl-1,3-dihydro-[1,4]oxazino[4,3-a]benzimidazol-7-yl)-2-pyridinyl]-3-(2-oxobutyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[5-chloro-4-[7-fluoro-3-(2-hydroxypropan-2-yl)-2-methylindazol-5-yl]-2-pyridinyl]-3-(2-oxopent-4-ynyl)cyclohexane-1-carboxamide;cis-(1S,3R)-N-[4-(7-fluoro-3-propan-2-ylbenzimidazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167668591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).