2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

C34H43ClFN7O4 — CID 176704074

About 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide

2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (PubChem CID 176704074) has the molecular formula C34H43ClFN7O4 and a molecular weight of 668.21 g/mol. Its IUPAC name is 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 176704074
• Molecular Formula: C34H43ClFN7O4
• Molecular Weight: 668.21 g/mol
• Exact Mass: 667.30
• IUPAC Name: 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
• SMILES: CN(C)C(=O)C(N)=CC1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4c(Cl)cc(O)cc42)C3)C1
• InChI: InChI=1S/C34H43ClFN7O4/c1-41(2)31(45)28(37)12-22-18-42(10-5-9-38-22)30-25-19-47-34(8-3-6-24-26(34)13-23(44)14-27(24)35)16-29(25)39-32(40-30)46-20-33-7-4-11-43(33)17-21(36)15-33/h12-14,21,44H,3-11,15-20,37H2,1-2H3/t21-,33+,34?/m1/s1
• InChIKey: OOIFRGODFBKSNQ-UIICDIJFSA-N
• XLogP: 3.68
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.21
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide (CID 176704074) is 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C(N)=CC1=NCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCCc4c(Cl)cc(O)cc42)C3)C1.

What is the InChIKey of 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is OOIFRGODFBKSNQ-UIICDIJFSA-N. The full InChI is InChI=1S/C34H43ClFN7O4/c1-41(2)31(45)28(37)12-22-18-42(10-5-9-38-22)30-25-19-47-34(8-3-6-24-26(34)13-23(44)14-27(24)35)16-29(25)39-32(40-30)46-20-33-7-4-11-43(33)17-21(36)15-33/h12-14,21,44H,3-11,15-20,37H2,1-2H3/t21-,33+,34?/m1/s1.

What are the key properties of 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide?

2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 668.21 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[1-[8-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]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176704074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).