(4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol

C30H40FN5O3 — CID 171640503

About (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol

(4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol (PubChem CID 171640503) has the molecular formula C30H40FN5O3 and a molecular weight of 537.68 g/mol. Its IUPAC name is (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol.

Molecular Properties

• Compound Name: (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol
• PubChem CID: 171640503
• Molecular Formula: C30H40FN5O3
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.31
• IUPAC Name: (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol
• SMILES: Nc1ccc2c(c1)[C@]1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCC[C@H](O)CC3)c2CO1
• InChI: InChI=1S/C30H40FN5O3/c31-21-15-29(9-3-12-36(29)17-21)19-38-28-33-26-16-30(10-1-4-20-6-7-22(32)14-25(20)30)39-18-24(26)27(34-28)35-11-2-5-23(37)8-13-35/h6-7,14,21,23,37H,1-5,8-13,15-19,32H2/t21?,23-,29-,30-/m0/s1
• InChIKey: VSUVGKCFAYAZRT-ZFOZHMJSSA-N
• XLogP: 3.67
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol?

The IUPAC name of (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol (CID 171640503) is (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol.

What is the SMILES notation for (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol?

The canonical SMILES for (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol is Nc1ccc2c(c1)[C@]1(CCC2)Cc2nc(OC[C@@]34CCCN3CC(F)C4)nc(N3CCC[C@H](O)CC3)c2CO1.

What is the InChIKey of (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol?

The InChIKey is VSUVGKCFAYAZRT-ZFOZHMJSSA-N. The full InChI is InChI=1S/C30H40FN5O3/c31-21-15-29(9-3-12-36(29)17-21)19-38-28-33-26-16-30(10-1-4-20-6-7-22(32)14-25(20)30)39-18-24(26)27(34-28)35-11-2-5-23(37)8-13-35/h6-7,14,21,23,37H,1-5,8-13,15-19,32H2/t21?,23-,29-,30-/m0/s1.

What are the key properties of (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol?

(4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol has a molecular weight of 537.68 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(4S)-6-amino-2'-[[(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-d]pyrimidine]-4'-yl]azepan-4-ol is sourced from PubChem (CID 171640503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).