(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone

C78H82F4N8O12S — CID 161333174

About (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone (PubChem CID 161333174) has the molecular formula C78H82F4N8O12S and a molecular weight of 1431.62 g/mol. Its IUPAC name is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone.

Molecular Properties

• Compound Name: (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
• PubChem CID: 161333174
• Molecular Formula: C78H82F4N8O12S
• Molecular Weight: 1431.62 g/mol
• Exact Mass: 1430.57
• IUPAC Name: (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone
• SMILES: CC(C)n1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)CC1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1O[C@H]1CCOC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2OCC(F)(F)F)CC1.[H][H]
• InChI: InChI=1S/C27H27FN2O5.C27H31N3O4S.C24H22F3N3O3.H2/c1-32-24-15-18(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;1-18(2)30-25-22-7-5-6-8-24(22)34-27(23(25)17-28-30)13-15-29(16-14-27)26(31)20-9-11-21(12-10-20)35(32,33)19(3)4;1-29-21-16-6-2-5-9-20(16)33-23(18(21)14-28-29)10-12-30(13-11-23)22(31)17-7-3-4-8-19(17)32-15-24(25,26)27;/h2-7,11,15-16,20H,8-10,12-14,17H2,1H3;5-12,17-19H,13-16H2,1-4H3;2-9,14H,10-13,15H2,1H3;1H/t20-;;;/m0.../s1
• InChIKey: VLRNMCDZAHXQBC-MLQCRBJCSA-N
• XLogP: 13.95
• TPSA: 200.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.62
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

The IUPAC name of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone (CID 161333174) is (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone.

What is the SMILES notation for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

The canonical SMILES for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone is CC(C)n1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)CC1.COc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1O[C@H]1CCOC1.Cn1ncc2c1-c1ccccc1OC21CCN(C(=O)c2ccccc2OCC(F)(F)F)CC1.[H][H].

What is the InChIKey of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

The InChIKey is VLRNMCDZAHXQBC-MLQCRBJCSA-N. The full InChI is InChI=1S/C27H27FN2O5.C27H31N3O4S.C24H22F3N3O3.H2/c1-32-24-15-18(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;1-18(2)30-25-22-7-5-6-8-24(22)34-27(23(25)17-28-30)13-15-29(16-14-27)26(31)20-9-11-21(12-10-20)35(32,33)19(3)4;1-29-21-16-6-2-5-9-20(16)33-23(18(21)14-28-29)10-12-30(13-11-23)22(31)17-7-3-4-8-19(17)32-15-24(25,26)27;/h2-7,11,15-16,20H,8-10,12-14,17H2,1H3;5-12,17-19H,13-16H2,1-4H3;2-9,14H,10-13,15H2,1H3;1H/t20-;;;/m0.../s1.

What are the key properties of (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone?

(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone has a molecular weight of 1431.62 g/mol, XLogP of 13.95, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[3-methoxy-4-[(3S)-oxolan-3-yl]oxyphenyl]methanone;(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-[2-(2,2,2-trifluoroethoxy)phenyl]methanone;molecular hydrogen;(1-propan-2-ylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(4-propan-2-ylsulfonylphenyl)methanone is sourced from PubChem (CID 161333174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).