(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C33H44FN7O2 — CID 68636082

About (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68636082) has the molecular formula C33H44FN7O2 and a molecular weight of 589.76 g/mol. Its IUPAC name is (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 68636082
• Molecular Formula: C33H44FN7O2
• Molecular Weight: 589.76 g/mol
• Exact Mass: 589.35
• IUPAC Name: (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2nnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C33H44FN7O2/c1-19-17-40(18-20(2)35-19)32(37-29-14-23-13-27(21(29)3)33(23,4)5)36-24-8-10-26-30(15-24)38-39-41(31(26)42)12-11-22-7-9-25(43-6)16-28(22)34/h7-10,15-16,19-21,23,27,29,35H,11-14,17-18H2,1-6H3,(H,36,37)/t19-,20+,21-,23+,27+,29+/m1/s1
• InChIKey: QGQRRJNACXOKOH-HMYNUPFHSA-N
• XLogP: 4.70
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.76
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68636082) is (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2nnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@@H]([C@H]4C)C5(C)C)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is QGQRRJNACXOKOH-HMYNUPFHSA-N. The full InChI is InChI=1S/C33H44FN7O2/c1-19-17-40(18-20(2)35-19)32(37-29-14-23-13-27(21(29)3)33(23,4)5)36-24-8-10-26-30(15-24)38-39-41(31(26)42)12-11-22-7-9-25(43-6)16-28(22)34/h7-10,15-16,19-21,23,27,29,35H,11-14,17-18H2,1-6H3,(H,36,37)/t19-,20+,21-,23+,27+,29+/m1/s1.

What are the key properties of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 589.76 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-1,2,3-benzotriazin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68636082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).