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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane

C84H99Cl2F3N12O8 — CID 158638162

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane (PubChem CID 158638162) has the molecular formula C84H99Cl2F3N12O8 and a molecular weight of 1532.69 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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane.

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane
• PubChem CID: 158638162
• Molecular Formula: C84H99Cl2F3N12O8
• Molecular Weight: 1532.69 g/mol
• Exact Mass: 1530.70
• 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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane
• SMILES: C.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)c4nn(C)c(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.C27H33FN4O2.CH4/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)26-22-11-20(12-23(28)25(22)31-32(26)5)21-13-24(29-14-16(21)3)30-27(34)19-8-6-7-18(10-19)9-17(4)33;/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);11-15,18-19H,6-10H2,1-5H3,(H,29,30,34);1H4/t2*16-,17+;18-,19-;/m110./s1
• InChIKey: IAALJNXWXVOHHY-LIDNONMGSA-N
• XLogP: 18.22
• TPSA: 260.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.69
LogP ≤ 5	18.22
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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane?

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane (CID 158638162) 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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane.

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane?

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane is C.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)c4nn(C)c(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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane?

The InChIKey is IAALJNXWXVOHHY-LIDNONMGSA-N. The full InChI is InChI=1S/C28H32ClFN4O3.C28H30ClFN4O3.C27H33FN4O2.CH4/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)26-22-11-20(12-23(28)25(22)31-32(26)5)21-13-24(29-14-16(21)3)30-27(34)19-8-6-7-18(10-19)9-17(4)33;/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);11-15,18-19H,6-10H2,1-5H3,(H,29,30,34);1H4/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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane?

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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane has a molecular weight of 1532.69 g/mol, XLogP of 18.22, 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-2-methyl-3-propan-2-ylindazol-5-yl)-5-methyl-2-pyridinyl]-3-(2-oxopropyl)cyclohexane-1-carboxamide;methane is sourced from PubChem (CID 158638162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).