2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C106H112F4N12O11 — CID 159749620

About 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 159749620) has the molecular formula C106H112F4N12O11 and a molecular weight of 1806.13 g/mol. Its IUPAC name is 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 159749620
• Molecular Formula: C106H112F4N12O11
• Molecular Weight: 1806.13 g/mol
• Exact Mass: 1804.85
• IUPAC Name: 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C#N.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1C(C)(C)O.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)(C)C.O=C(c1cccnc1N1CCCC1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H]
• InChI: InChI=1S/C27H26FN3O2.C27H30N2O3.C26H25F3N4O2.C26H29N3O4.H2/c1-26(2,3)21-8-6-18(15-19(21)17-29)25(32)30-13-10-27(11-14-30)24-5-4-12-31(24)22-9-7-20(28)16-23(22)33-27;1-19-18-20(11-12-22(19)31-26(2,3)4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)21-8-5-6-9-23(21)32-27;27-26(28,29)22-10-9-21-25(35-20-8-2-1-7-19(20)33(21)22)11-16-32(17-12-25)24(34)18-6-5-13-30-23(18)31-14-3-4-15-31;1-25(2,31)19-10-9-17(15-22(19)32-4)24(30)29-13-11-26(12-14-29)20-16-27-28(3)23(20)18-7-5-6-8-21(18)33-26;/h4-9,12,15-16H,10-11,13-14H2,1-3H3;5-12,15,18H,13-14,16-17H2,1-4H3;1-2,5-10,13H,3-4,11-12,14-17H2;5-10,15-16,31H,11-14H2,1-4H3;1H
• InChIKey: NDMHGGYMAWXDFQ-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 229.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.13
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 159749620) is 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2CCC3(CC2)Oc2cc(F)ccc2-n2cccc23)cc1C#N.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-c2c3cnn2C)ccc1C(C)(C)O.Cc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)(C)C.O=C(c1cccnc1N1CCCC1)N1CCC2(CC1)Oc1ccccc1-n1c(C(F)(F)F)ccc12.[H][H].

What is the InChIKey of 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is NDMHGGYMAWXDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2.C27H30N2O3.C26H25F3N4O2.C26H29N3O4.H2/c1-26(2,3)21-8-6-18(15-19(21)17-29)25(32)30-13-10-27(11-14-30)24-5-4-12-31(24)22-9-7-20(28)16-23(22)33-27;1-19-18-20(11-12-22(19)31-26(2,3)4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)21-8-5-6-9-23(21)32-27;27-26(28,29)22-10-9-21-25(35-20-8-2-1-7-19(20)33(21)22)11-16-32(17-12-25)24(34)18-6-5-13-30-23(18)31-14-3-4-15-31;1-25(2,31)19-10-9-17(15-22(19)32-4)24(30)29-13-11-26(12-14-29)20-16-27-28(3)23(20)18-7-5-6-8-21(18)33-26;/h4-9,12,15-16H,10-11,13-14H2,1-3H3;5-12,15,18H,13-14,16-17H2,1-4H3;1-2,5-10,13H,3-4,11-12,14-17H2;5-10,15-16,31H,11-14H2,1-4H3;1H.

What are the key properties of 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 1806.13 g/mol, XLogP of 19.90, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-(7'-fluorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)benzonitrile;[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]-(1-methylspiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl)methanone;[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;molecular hydrogen;(2-pyrrolidin-1-yl-3-pyridinyl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 159749620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).