[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen

C76H75ClF4N8O10 — CID 159973005

About [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen

[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen (PubChem CID 159973005) has the molecular formula C76H75ClF4N8O10 and a molecular weight of 1371.93 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen
• PubChem CID: 159973005
• Molecular Formula: C76H75ClF4N8O10
• Molecular Weight: 1371.93 g/mol
• Exact Mass: 1370.52
• IUPAC Name: [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen
• SMILES: CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1Cl.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OCCOC(F)(F)F)c(C#N)c2)CC1.[H][H]
• InChI: InChI=1S/C27H29FN2O4.C26H23F3N4O4.C23H21ClN2O2.H2/c1-4-18(2)33-22-10-7-19(16-24(22)32-3)26(31)29-14-11-27(12-15-29)25-6-5-13-30(25)21-9-8-20(28)17-23(21)34-27;1-32-23-19-4-2-3-5-22(19)37-25(20(23)16-31-32)8-10-33(11-9-25)24(34)17-6-7-21(18(14-17)15-30)35-12-13-36-26(27,28)29;1-16-8-9-17(15-18(16)24)22(27)25-13-10-23(11-14-25)21-7-4-12-26(21)19-5-2-3-6-20(19)28-23;/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3;2-7,14,16H,8-13H2,1H3;2-9,12,15H,10-11,13-14H2,1H3;1H/t18-;;;/m1.../s1
• InChIKey: OEUIFFVYMIEHEP-YTNSDAIYSA-N
• XLogP: 14.93
• TPSA: 177.01 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.93
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen?

The IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen (CID 159973005) is [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen.

What is the SMILES notation for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen?

The canonical SMILES for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen is CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1Cl.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(OCCOC(F)(F)F)c(C#N)c2)CC1.[H][H].

What is the InChIKey of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen?

The InChIKey is OEUIFFVYMIEHEP-YTNSDAIYSA-N. The full InChI is InChI=1S/C27H29FN2O4.C26H23F3N4O4.C23H21ClN2O2.H2/c1-4-18(2)33-22-10-7-19(16-24(22)32-3)26(31)29-14-11-27(12-15-29)25-6-5-13-30(25)21-9-8-20(28)17-23(21)34-27;1-32-23-19-4-2-3-5-22(19)37-25(20(23)16-31-32)8-10-33(11-9-25)24(34)17-6-7-21(18(14-17)15-30)35-12-13-36-26(27,28)29;1-16-8-9-17(15-18(16)24)22(27)25-13-10-23(11-14-25)21-7-4-12-26(21)19-5-2-3-6-20(19)28-23;/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3;2-7,14,16H,8-13H2,1H3;2-9,12,15H,10-11,13-14H2,1H3;1H/t18-;;;/m1.../s1.

What are the key properties of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen?

[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen has a molecular weight of 1371.93 g/mol, XLogP of 14.93, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(3-chloro-4-methylphenyl)-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;5-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-carbonyl)-2-[2-(trifluoromethoxy)ethoxy]benzonitrile;molecular hydrogen is sourced from PubChem (CID 159973005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).