(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one

C29H37FN2O3 — CID 10552747

About (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one

(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one (PubChem CID 10552747) has the molecular formula C29H37FN2O3 and a molecular weight of 480.62 g/mol. Its IUPAC name is (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one
• PubChem CID: 10552747
• Molecular Formula: C29H37FN2O3
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.28
• IUPAC Name: (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one
• SMILES: COCO[C@@H]1[C@@H]([C@@H](F)Cc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C29H37FN2O3/c1-34-20-35-28-26(17-22-10-6-3-7-11-22)31(18-23-12-13-23)29(33)32(19-24-14-15-24)27(28)25(30)16-21-8-4-2-5-9-21/h2-11,23-28H,12-20H2,1H3/t25-,26+,27+,28-/m0/s1
• InChIKey: XSJYKZUPIXAPRC-HFLBTKGNSA-N
• XLogP: 5.09
• TPSA: 42.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one?

The IUPAC name of (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one (CID 10552747) is (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one.

What is the SMILES notation for (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one?

The canonical SMILES for (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one is COCO[C@@H]1[C@@H]([C@@H](F)Cc2ccccc2)N(CC2CC2)C(=O)N(CC2CC2)[C@@H]1Cc1ccccc1.

What is the InChIKey of (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one?

The InChIKey is XSJYKZUPIXAPRC-HFLBTKGNSA-N. The full InChI is InChI=1S/C29H37FN2O3/c1-34-20-35-28-26(17-22-10-6-3-7-11-22)31(18-23-12-13-23)29(33)32(19-24-14-15-24)27(28)25(30)16-21-8-4-2-5-9-21/h2-11,23-28H,12-20H2,1H3/t25-,26+,27+,28-/m0/s1.

What are the key properties of (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one?

(4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one has a molecular weight of 480.62 g/mol, XLogP of 5.09, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S)-4-benzyl-1,3-bis(cyclopropylmethyl)-6-[(1S)-1-fluoro-2-phenylethyl]-5-(methoxymethoxy)-1,3-diazinan-2-one is sourced from PubChem (CID 10552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).