molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate

C28H40FN3O4 — CID 158162011

About molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate

molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate (PubChem CID 158162011) has the molecular formula C28H40FN3O4 and a molecular weight of 501.64 g/mol. Its IUPAC name is molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate.

Molecular Properties

• Compound Name: molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
• PubChem CID: 158162011
• Molecular Formula: C28H40FN3O4
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.30
• IUPAC Name: molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate
• SMILES: O=C(NC1CCCCC(N2CCC3(CC2)CN(C(=O)C2CC2)c2ccc(F)cc23)C1)O[C@@H]1CCOC1.[H][H]
• InChI: InChI=1S/C28H38FN3O4.H2/c29-20-7-8-25-24(15-20)28(18-32(25)26(33)19-5-6-19)10-12-31(13-11-28)22-4-2-1-3-21(16-22)30-27(34)36-23-9-14-35-17-23;/h7-8,15,19,21-23H,1-6,9-14,16-18H2,(H,30,34);1H/t21?,22?,23-;/m1./s1
• InChIKey: FWJQVKXNSTVKPC-YLPCKBDOSA-N
• XLogP: 4.38
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?

The IUPAC name of molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate (CID 158162011) is molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate.

What is the SMILES notation for molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?

The canonical SMILES for molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate is O=C(NC1CCCCC(N2CCC3(CC2)CN(C(=O)C2CC2)c2ccc(F)cc23)C1)O[C@@H]1CCOC1.[H][H].

What is the InChIKey of molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?

The InChIKey is FWJQVKXNSTVKPC-YLPCKBDOSA-N. The full InChI is InChI=1S/C28H38FN3O4.H2/c29-20-7-8-25-24(15-20)28(18-32(25)26(33)19-5-6-19)10-12-31(13-11-28)22-4-2-1-3-21(16-22)30-27(34)36-23-9-14-35-17-23;/h7-8,15,19,21-23H,1-6,9-14,16-18H2,(H,30,34);1H/t21?,22?,23-;/m1./s1.

What are the key properties of molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate?

molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate has a molecular weight of 501.64 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;[(3R)-oxolan-3-yl] N-[3-[1-(cyclopropanecarbonyl)-5-fluorospiro[2H-indole-3,4'-piperidine]-1'-yl]cycloheptyl]carbamate is sourced from PubChem (CID 158162011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).