(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

C99H97Cl2F4N11O12 — CID 158683611

About (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen

(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (PubChem CID 158683611) has the molecular formula C99H97Cl2F4N11O12 and a molecular weight of 1779.83 g/mol. Its IUPAC name is (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• PubChem CID: 158683611
• Molecular Formula: C99H97Cl2F4N11O12
• Molecular Weight: 1779.83 g/mol
• Exact Mass: 1777.66
• IUPAC Name: (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen
• SMILES: COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)(C)O.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C#N.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2-c2c3cnn2C)ccc1OC(C)C.O=C(c1cc2occc2[nH]1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H]
• InChI: InChI=1S/C26H28ClN3O3.C26H27ClN2O4.C24H20FN3O2.C23H18F3N3O3.2H2/c1-16(2)32-22-7-5-18(13-17(22)3)25(31)30-11-9-26(10-12-30)21-15-28-29(4)24(21)20-14-19(27)6-8-23(20)33-26;1-25(2,31)19-8-6-17(15-21(19)32-3)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)20-9-7-18(27)16-22(20)33-26;1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24;24-23(25,26)20-6-5-19-22(32-17-4-2-1-3-16(17)29(19)20)8-10-28(11-9-22)21(30)15-13-18-14(27-15)7-12-31-18;;/h5-8,13-16H,9-12H2,1-4H3;4-9,12,15-16,31H,10-11,13-14H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-7,12-13,27H,8-11H2;2*1H
• InChIKey: IFLIJYXCRAQCBH-UHFFFAOYSA-N
• XLogP: 20.16
• TPSA: 242.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.83
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The IUPAC name of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen (CID 158683611) is (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen.

What is the SMILES notation for (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The canonical SMILES for (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is COc1cc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)ccc1C(C)(C)O.Cc1cc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)ccc1C#N.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccc(Cl)cc2-c2c3cnn2C)ccc1OC(C)C.O=C(c1cc2occc2[nH]1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].[H][H].

What is the InChIKey of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

The InChIKey is IFLIJYXCRAQCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3.C26H27ClN2O4.C24H20FN3O2.C23H18F3N3O3.2H2/c1-16(2)32-22-7-5-18(13-17(22)3)25(31)30-11-9-26(10-12-30)21-15-28-29(4)24(21)20-14-19(27)6-8-23(20)33-26;1-25(2,31)19-8-6-17(15-21(19)32-3)24(30)28-13-10-26(11-14-28)23-5-4-12-29(23)20-9-7-18(27)16-22(20)33-26;1-16-13-17(4-5-18(16)15-26)23(29)27-11-8-24(9-12-27)22-3-2-10-28(22)20-7-6-19(25)14-21(20)30-24;24-23(25,26)20-6-5-19-22(32-17-4-2-1-3-16(17)29(19)20)8-10-28(11-9-22)21(30)15-13-18-14(27-15)7-12-31-18;;/h5-8,13-16H,9-12H2,1-4H3;4-9,12,15-16,31H,10-11,13-14H2,1-3H3;2-7,10,13-14H,8-9,11-12H2,1H3;1-7,12-13,27H,8-11H2;2*1H.

What are the key properties of (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen?

(8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen has a molecular weight of 1779.83 g/mol, XLogP of 20.16, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (8-chloro-1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)-(3-methyl-4-propan-2-yloxyphenyl)methanone;(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]methanone;4-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-2-methylbenzonitrile;4H-furo[3,2-b]pyrrol-5-yl-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158683611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).