5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C50H55FN8O3 — CID 176954843

About 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 176954843) has the molecular formula C50H55FN8O3 and a molecular weight of 835.04 g/mol. Its IUPAC name is 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 176954843
• Molecular Formula: C50H55FN8O3
• Molecular Weight: 835.04 g/mol
• Exact Mass: 834.44
• IUPAC Name: 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2n(n1)CCCN(c1cc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1COC1(CCCc4ccc(N(Cc5ccccc5)Cc5ccccc5)c(C#N)c41)C3)C2
• InChI: InChI=1S/C50H55FN8O3/c1-55(2)48(60)42-24-39-32-56(21-11-23-59(39)54-42)45-25-46(61-34-49-19-10-22-58(49)31-38(51)26-49)53-43-27-50(62-33-41(43)45)20-9-16-37-17-18-44(40(28-52)47(37)50)57(29-35-12-5-3-6-13-35)30-36-14-7-4-8-15-36/h3-8,12-15,17-18,24-25,38H,9-11,16,19-23,26-27,29-34H2,1-2H3/t38-,49+,50?/m1/s1
• InChIKey: FOYUKGFTHVYAOY-MHVHZWNQSA-N
• XLogP: 7.73
• TPSA: 102.99 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.04
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The IUPAC name of 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 176954843) is 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

What is the SMILES notation for 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is CN(C)C(=O)c1cc2n(n1)CCCN(c1cc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1COC1(CCCc4ccc(N(Cc5ccccc5)Cc5ccccc5)c(C#N)c41)C3)C2.

What is the InChIKey of 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The InChIKey is FOYUKGFTHVYAOY-MHVHZWNQSA-N. The full InChI is InChI=1S/C50H55FN8O3/c1-55(2)48(60)42-24-39-32-56(21-11-23-59(39)54-42)45-25-46(61-34-49-19-10-22-58(49)31-38(51)26-49)53-43-27-50(62-33-41(43)45)20-9-16-37-17-18-44(40(28-52)47(37)50)57(29-35-12-5-3-6-13-35)30-36-14-7-4-8-15-36/h3-8,12-15,17-18,24-25,38H,9-11,16,19-23,26-27,29-34H2,1-2H3/t38-,49+,50?/m1/s1.

What are the key properties of 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 835.04 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-cyano-6-(dibenzylamino)-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-b]pyridine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 176954843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).