[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C101H110F4N10O17S — CID 159263432

About [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 159263432) has the molecular formula C101H110F4N10O17S and a molecular weight of 1844.10 g/mol. Its IUPAC name is [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 159263432
• Molecular Formula: C101H110F4N10O17S
• Molecular Weight: 1844.10 g/mol
• Exact Mass: 1842.77
• IUPAC Name: [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC[C@@H](O)CO.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(C)(=O)=O.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C27H29FN2O4.C26H28N2O6.C24H22F3N3O3.C24H25N3O4S.3H2/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;1-32-23-15-18(8-9-22(23)33-17-19(30)16-29)25(31)27-13-10-26(11-14-27)24-7-4-12-28(24)20-5-2-3-6-21(20)34-26;1-29-21-16-5-3-4-6-19(16)33-23(18(21)14-28-29)9-11-30(12-10-23)22(31)15-7-8-20(32-2)17(13-15)24(25,26)27;1-16-14-17(8-9-21(16)32(3,29)30)23(28)27-12-10-24(11-13-27)19-15-25-26(2)22(19)18-6-4-5-7-20(18)31-24;;;/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3;2-9,12,15,19,29-30H,10-11,13-14,16-17H2,1H3;3-8,13-14H,9-12H2,1-2H3;4-9,14-15H,10-13H2,1-3H3;3*1H/t18-;19-;;;;;/m00...../s1
• InChIKey: KWUJWFGKHDVALE-YGOXGAHASA-N
• XLogP: 16.77
• TPSA: 284.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1844.10
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 159263432) is [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC[C@@H](O)CO.COc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1C(F)(F)F.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1S(C)(=O)=O.[H][H].[H][H].[H][H].

What is the InChIKey of [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is KWUJWFGKHDVALE-YGOXGAHASA-N. The full InChI is InChI=1S/C27H29FN2O4.C26H28N2O6.C24H22F3N3O3.C24H25N3O4S.3H2/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;1-32-23-15-18(8-9-22(23)33-17-19(30)16-29)25(31)27-13-10-26(11-14-27)24-7-4-12-28(24)20-5-2-3-6-21(20)34-26;1-29-21-16-5-3-4-6-19(16)33-23(18(21)14-28-29)9-11-30(12-10-23)22(31)15-7-8-20(32-2)17(13-15)24(25,26)27;1-16-14-17(8-9-21(16)32(3,29)30)23(28)27-12-10-24(11-13-27)19-15-25-26(2)22(19)18-6-4-5-7-20(18)31-24;;;/h5-10,13,16-18H,4,11-12,14-15H2,1-3H3;2-9,12,15,19,29-30H,10-11,13-14,16-17H2,1H3;3-8,13-14H,9-12H2,1-2H3;4-9,14-15H,10-13H2,1-3H3;3*1H/t18-;19-;;;;;/m00...../s1.

What are the key properties of [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1844.10 g/mol, XLogP of 16.77, 15 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)methanone;[4-[(2S)-2,3-dihydroxypropoxy]-3-methoxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[4-methoxy-3-(trifluoromethyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;(3-methyl-4-methylsulfonylphenyl)-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 159263432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).