5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

C34H41ClFN7O4 — CID 170422839

About 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide

5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (PubChem CID 170422839) has the molecular formula C34H41ClFN7O4 and a molecular weight of 666.20 g/mol. Its IUPAC name is 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• PubChem CID: 170422839
• Molecular Formula: C34H41ClFN7O4
• Molecular Weight: 666.20 g/mol
• Exact Mass: 665.29
• IUPAC Name: 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1COC1(CCCc4ccc(O)c(Cl)c41)C3)C2
• InChI: InChI=1S/C34H41ClFN7O4/c1-40(2)31(45)25-14-23-18-41(11-5-13-43(23)39-25)30-24-19-47-34(10-3-6-21-7-8-27(44)29(35)28(21)34)16-26(24)37-32(38-30)46-20-33-9-4-12-42(33)17-22(36)15-33/h7-8,14,22,44H,3-6,9-13,15-20H2,1-2H3/t22-,33+,34?/m1/s1
• InChIKey: HREIFPWSUNQKRB-ZOFQPFFTSA-N
• XLogP: 4.40
• TPSA: 109.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.20
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide (CID 170422839) is 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide?

The canonical SMILES for 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-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(c1nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c1COC1(CCCc4ccc(O)c(Cl)c41)C3)C2.

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

The InChIKey is HREIFPWSUNQKRB-ZOFQPFFTSA-N. The full InChI is InChI=1S/C34H41ClFN7O4/c1-40(2)31(45)25-14-23-18-41(11-5-13-43(23)39-25)30-24-19-47-34(10-3-6-21-7-8-27(44)29(35)28(21)34)16-26(24)37-32(38-30)46-20-33-9-4-12-42(33)17-22(36)15-33/h7-8,14,22,44H,3-6,9-13,15-20H2,1-2H3/t22-,33+,34?/m1/s1.

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

5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide has a molecular weight of 666.20 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4'-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 170422839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).