6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one

C37H46FN8O2+ — CID 176704067

About 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one

6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one (PubChem CID 176704067) has the molecular formula C37H46FN8O2+ and a molecular weight of 653.83 g/mol. Its IUPAC name is 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one
• PubChem CID: 176704067
• Molecular Formula: C37H46FN8O2+
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.37
• IUPAC Name: 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one
• SMILES: [H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CN(C)[C@@]2(CCCc4ccccc42)C3)CCC[NH2+]1)c1cccc(=O)[nH]1
• InChI: InChI=1S/C37H45FN8O2/c1-44-23-28-32(20-37(44)14-5-9-25-8-2-3-10-29(25)37)42-35(48-24-36-13-6-17-46(36)21-26(38)19-36)43-34(28)45-16-7-15-40-27(22-45)18-30(39)31-11-4-12-33(47)41-31/h2-4,8,10-12,18,26,39-40H,5-7,9,13-17,19-24H2,1H3,(H,41,47)/p+1/b27-18-,39-30-/t26?,36-,37-/m0/s1
• InChIKey: VBLDUURGYXNUNI-RNAVSCPISA-O
• XLogP: 3.07
• TPSA: 118.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one?

The IUPAC name of 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one (CID 176704067) is 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one.

What is the SMILES notation for 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one?

The canonical SMILES for 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one is [H]/N=C(/C=C1/CN(c2nc(OC[C@@]34CCCN3CC(F)C4)nc3c2CN(C)[C@@]2(CCCc4ccccc42)C3)CCC[NH2+]1)c1cccc(=O)[nH]1.

What is the InChIKey of 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one?

The InChIKey is VBLDUURGYXNUNI-RNAVSCPISA-O. The full InChI is InChI=1S/C37H45FN8O2/c1-44-23-28-32(20-37(44)14-5-9-25-8-2-3-10-29(25)37)42-35(48-24-36-13-6-17-46(36)21-26(38)19-36)43-34(28)45-16-7-15-40-27(22-45)18-30(39)31-11-4-12-33(47)41-31/h2-4,8,10-12,18,26,39-40H,5-7,9,13-17,19-24H2,1H3,(H,41,47)/p+1/b27-18-,39-30-/t26?,36-,37-/m0/s1.

What are the key properties of 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one?

6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one has a molecular weight of 653.83 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2Z)-2-[4-[(4S)-2'-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1,4-diazepan-1-ium-2-ylidene]ethanimidoyl]-1H-pyridin-2-one is sourced from PubChem (CID 176704067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).