[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C105H111F4N11O15S2 — CID 158542128

About [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 158542128) has the molecular formula C105H111F4N11O15S2 and a molecular weight of 1907.23 g/mol. Its IUPAC name is [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 158542128
• Molecular Formula: C105H111F4N11O15S2
• Molecular Weight: 1907.23 g/mol
• Exact Mass: 1905.76
• IUPAC Name: [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1F.CC(C)CS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.Cc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)c(CO)c2)CC1.[H][H]
• InChI: InChI=1S/C27H27N3O4S.C26H24F4N2O3.C26H29N3O4S.C26H29N3O4.H2/c1-18(2)35(32,33)21-9-10-22(19(3)16-21)26(31)29-14-12-27(13-15-29)25-11-8-20(17-28)30(25)23-6-4-5-7-24(23)34-27;1-24(2,34)17-8-7-16(15-18(17)27)23(33)31-13-11-25(12-14-31)21-9-10-22(26(28,29)30)32(21)19-5-3-4-6-20(19)35-25;1-18(2)17-34(31,32)20-10-8-19(9-11-20)25(30)29-14-12-26(13-15-29)22-16-27-28(3)24(22)21-6-4-5-7-23(21)33-26;1-25(2,32)20-9-8-17(14-18(20)16-30)24(31)29-12-10-26(11-13-29)21-15-28(3)27-23(21)19-6-4-5-7-22(19)33-26;/h4-11,16,18H,12-15H2,1-3H3;3-10,15,34H,11-14H2,1-2H3;4-11,16,18H,12-15,17H2,1-3H3;4-9,14-15,30,32H,10-13,16H2,1-3H3;1H
• InChIKey: HOQPMJVALMUJKV-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 316.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.23
LogP ≤ 5	17.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 158542128) is [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1F.CC(C)CS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)cc1.Cc1cc(S(=O)(=O)C(C)C)ccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.Cn1cc2c(n1)-c1ccccc1OC21CCN(C(=O)c2ccc(C(C)(C)O)c(CO)c2)CC1.[H][H].

What is the InChIKey of [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is HOQPMJVALMUJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S.C26H24F4N2O3.C26H29N3O4S.C26H29N3O4.H2/c1-18(2)35(32,33)21-9-10-22(19(3)16-21)26(31)29-14-12-27(13-15-29)25-11-8-20(17-28)30(25)23-6-4-5-7-24(23)34-27;1-24(2,34)17-8-7-16(15-18(17)27)23(33)31-13-11-25(12-14-31)21-9-10-22(26(28,29)30)32(21)19-5-3-4-6-20(19)35-25;1-18(2)17-34(31,32)20-10-8-19(9-11-20)25(30)29-14-12-26(13-15-29)22-16-27-28(3)24(22)21-6-4-5-7-23(21)33-26;1-25(2,32)20-9-8-17(14-18(20)16-30)24(31)29-12-10-26(11-13-29)21-15-28(3)27-23(21)19-6-4-5-7-22(19)33-26;/h4-11,16,18H,12-15H2,1-3H3;3-10,15,34H,11-14H2,1-2H3;4-11,16,18H,12-15,17H2,1-3H3;4-9,14-15,30,32H,10-13,16H2,1-3H3;1H.

What are the key properties of [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1907.23 g/mol, XLogP of 17.37, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;[3-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;1-(2-methyl-4-propan-2-ylsulfonylbenzoyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(2-methylpropylsulfonyl)phenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 158542128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).