(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

C103H97Cl2F2N11O12S — CID 158696010

About (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (PubChem CID 158696010) has the molecular formula C103H97Cl2F2N11O12S and a molecular weight of 1821.94 g/mol. Its IUPAC name is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• PubChem CID: 158696010
• Molecular Formula: C103H97Cl2F2N11O12S
• Molecular Weight: 1821.94 g/mol
• Exact Mass: 1819.64
• IUPAC Name: (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen
• SMILES: CC(C)C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C)cc23)cc1.COc1c(CO)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)F)cc2)CC1.O=C(c1ccc(Cl)cc1CCc1cccs1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H]
• InChI: InChI=1S/C28H24Cl2N2O2S.C26H29N3O3.C25H23N3O4.C24H19F2N3O3.H2/c29-20-6-9-23(19(17-20)5-8-22-3-2-16-35-22)27(33)31-14-11-28(12-15-31)26-4-1-13-32(26)24-10-7-21(30)18-25(24)34-28;1-17(2)24(30)18-8-10-19(11-9-18)25(31)29-14-12-26(13-15-29)21-16-28(3)27-23(21)20-6-4-5-7-22(20)32-26;1-31-23-17(16-29)5-4-6-19(23)24(30)27-13-11-25(12-14-27)22-10-9-18(15-26)28(22)20-7-2-3-8-21(20)32-25;25-23(26)31-18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)32-24;/h1-4,6-7,9-10,13,16-18H,5,8,11-12,14-15H2;4-11,16-17,24,30H,12-15H2,1-3H3;2-10,29H,11-14,16H2,1H3;1-10,23H,11-14H2;1H
• InChIKey: IGYKLBLNCQXIRH-UHFFFAOYSA-N
• XLogP: 19.55
• TPSA: 257.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.94
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The IUPAC name of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen (CID 158696010) is (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen.

What is the SMILES notation for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The canonical SMILES for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is CC(C)C(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2nn(C)cc23)cc1.COc1c(CO)cccc1C(=O)N1CCC2(CC1)Oc1ccccc1-n1c(C#N)ccc12.N#Cc1ccc2n1-c1ccccc1OC21CCN(C(=O)c2ccc(OC(F)F)cc2)CC1.O=C(c1ccc(Cl)cc1CCc1cccs1)N1CCC2(CC1)Oc1cc(Cl)ccc1-n1cccc12.[H][H].

What is the InChIKey of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

The InChIKey is IGYKLBLNCQXIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24Cl2N2O2S.C26H29N3O3.C25H23N3O4.C24H19F2N3O3.H2/c29-20-6-9-23(19(17-20)5-8-22-3-2-16-35-22)27(33)31-14-11-28(12-15-31)26-4-1-13-32(26)24-10-7-21(30)18-25(24)34-28;1-17(2)24(30)18-8-10-19(11-9-18)25(31)29-14-12-26(13-15-29)21-16-28(3)27-23(21)20-6-4-5-7-22(20)32-26;1-31-23-17(16-29)5-4-6-19(23)24(30)27-13-11-25(12-14-27)22-10-9-18(15-26)28(22)20-7-2-3-8-21(20)32-25;25-23(26)31-18-8-5-16(6-9-18)22(30)28-13-11-24(12-14-28)21-10-7-17(15-27)29(21)19-3-1-2-4-20(19)32-24;/h1-4,6-7,9-10,13,16-18H,5,8,11-12,14-15H2;4-11,16-17,24,30H,12-15H2,1-3H3;2-10,29H,11-14,16H2,1H3;1-10,23H,11-14H2;1H.

What are the key properties of (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen?

(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen has a molecular weight of 1821.94 g/mol, XLogP of 19.55, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl)-[4-chloro-2-(2-thiophen-2-ylethyl)phenyl]methanone;1-[4-(difluoromethoxy)benzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;1-[3-(hydroxymethyl)-2-methoxybenzoyl]spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1'-carbonitrile;[4-(1-hydroxy-2-methylpropyl)phenyl]-(2-methylspiro[chromeno[4,3-c]pyrazole-4,4'-piperidine]-1'-yl)methanone;molecular hydrogen is sourced from PubChem (CID 158696010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).