(E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide

C36H48ClFN8O2 — CID 176704090

About (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide

(E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide (PubChem CID 176704090) has the molecular formula C36H48ClFN8O2 and a molecular weight of 679.29 g/mol. Its IUPAC name is (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide
• PubChem CID: 176704090
• Molecular Formula: C36H48ClFN8O2
• Molecular Weight: 679.29 g/mol
• Exact Mass: 678.36
• IUPAC Name: (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide
• SMILES: CN(C)C(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC[C@H](F)C4)nc3c2CN(C)[C@]2(CCCc4ccccc42)C3)C1
• InChI: InChI=1S/C36H48ClFN8O2/c1-43(2)33(47)31(39)30(37)29-22-45(16-8-15-40-29)32-26-21-44(3)36(14-6-10-24-9-4-5-11-27(24)36)20-28(26)41-34(42-32)48-23-35-13-7-17-46(35)18-12-25(38)19-35/h4-5,9,11,25H,6-8,10,12-23,39H2,1-3H3/b31-30+/t25-,35-,36+/m0/s1
• InChIKey: IGQQLNXQIKPQCA-HBQBUIOGSA-N
• XLogP: 4.19
• TPSA: 103.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.29
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide (CID 176704090) is (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(N)=C(\Cl)C1=NCCCN(c2nc(OC[C@@]34CCCN3CC[C@H](F)C4)nc3c2CN(C)[C@]2(CCCc4ccccc42)C3)C1.

What is the InChIKey of (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide?

The InChIKey is IGQQLNXQIKPQCA-HBQBUIOGSA-N. The full InChI is InChI=1S/C36H48ClFN8O2/c1-43(2)33(47)31(39)30(37)29-22-45(16-8-15-40-29)32-26-21-44(3)36(14-6-10-24-9-4-5-11-27(24)36)20-28(26)41-34(42-32)48-23-35-13-7-17-46(35)18-12-25(38)19-35/h4-5,9,11,25H,6-8,10,12-23,39H2,1-3H3/b31-30+/t25-,35-,36+/m0/s1.

What are the key properties of (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide?

(E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide has a molecular weight of 679.29 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(4R)-2'-[[(7S,8aS)-7-fluoro-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-2-amino-3-chloro-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 176704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).