[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

C81H87ClF4N6O12 — CID 158540798

About [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (PubChem CID 158540798) has the molecular formula C81H87ClF4N6O12 and a molecular weight of 1448.06 g/mol. Its IUPAC name is [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• PubChem CID: 158540798
• Molecular Formula: C81H87ClF4N6O12
• Molecular Weight: 1448.06 g/mol
• Exact Mass: 1446.60
• IUPAC Name: [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• SMILES: CC(C)(O)Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1O[C@@H]1CCOC1.[H][H].[H][H]
• InChI: InChI=1S/C27H29ClN2O4.C27H27F3N2O3.C27H27FN2O5.2H2/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;1-25(2,34)17-18-7-9-19(10-8-18)24(33)31-15-13-26(14-16-31)22-11-12-23(27(28,29)30)32(22)20-5-3-4-6-21(20)35-26;1-32-24-15-18(4-7-22(24)34-20-8-14-33-17-20)26(31)29-12-9-27(10-13-29)25-3-2-11-30(25)21-6-5-19(28)16-23(21)35-27;;/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3;3-12,34H,13-17H2,1-2H3;2-7,11,15-16,20H,8-10,12-14,17H2,1H3;2*1H/t18-;;20-;;/m1.1../s1
• InChIKey: HOMKIAYRIICQPT-KUWGOSOBSA-N
• XLogP: 15.98
• TPSA: 169.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1448.06
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The IUPAC name of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (CID 158540798) is [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

What is the SMILES notation for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The canonical SMILES for [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is CC(C)(O)Cc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1.CC[C@@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1O[C@@H]1CCOC1.[H][H].[H][H].

What is the InChIKey of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The InChIKey is HOMKIAYRIICQPT-KUWGOSOBSA-N. The full InChI is InChI=1S/C27H29ClN2O4.C27H27F3N2O3.C27H27FN2O5.2H2/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;1-25(2,34)17-18-7-9-19(10-8-18)24(33)31-15-13-26(14-16-31)22-11-12-23(27(28,29)30)32(22)20-5-3-4-6-21(20)35-26;1-32-24-15-18(4-7-22(24)34-20-8-14-33-17-20)26(31)29-12-9-27(10-13-29)25-3-2-11-30(25)21-6-5-19(28)16-23(21)35-27;;/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3;3-12,34H,13-17H2,1-2H3;2-7,11,15-16,20H,8-10,12-14,17H2,1H3;2*1H/t18-;;20-;;/m1.1../s1.

What are the key properties of [4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen has a molecular weight of 1448.06 g/mol, XLogP of 15.98, 12 rotatable bonds, 1 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'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]methanone;[4-(2-hydroxy-2-methylpropyl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158540798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).