N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide

C29H49F2N7O2 — CID 155150955

IUPACN-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide
SMILESCCC1CC(C)C/C=C(\F)C#CCN1C(C)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C(N)N
InChIInChI=1S/C29H49F2N7O2/c1-4-22-14-19(2)7-8-21(30)6-5-9-38(22)20(3)26(28(32)33)29(39)35-25-16-34-15-24(31)27(25)37-11-10-36-12-13-40-18-23(36)17-37/h8,19-20,22-28,34H,4,7,9-18,32-33H2,1-3H3,(H,35,39)/b21-8-/t19?,20?,22?,23-,24?,25?,26?,27?/m1/s1
InChIKeyNNNCWBSTPSBREW-RAKWQNNSSA-N
MW565.75 g/mol
LogP0.41
Rot. Bonds7

About N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide

N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide (PubChem CID 155150955) has the molecular formula C29H49F2N7O2 and a molecular weight of 565.75 g/mol. Its IUPAC name is N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide.

Molecular Properties

Compound NameN-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide
PubChem CID155150955
Molecular FormulaC29H49F2N7O2
Molecular Weight565.75 g/mol
Exact Mass565.39
IUPAC NameN-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide
SMILESCCC1CC(C)C/C=C(\F)C#CCN1C(C)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C(N)N
InChIInChI=1S/C29H49F2N7O2/c1-4-22-14-19(2)7-8-21(30)6-5-9-38(22)20(3)26(28(32)33)29(39)35-25-16-34-15-24(31)27(25)37-11-10-36-12-13-40-18-23(36)17-37/h8,19-20,22-28,34H,4,7,9-18,32-33H2,1-3H3,(H,35,39)/b21-8-/t19?,20?,22?,23-,24?,25?,26?,27?/m1/s1
InChIKeyNNNCWBSTPSBREW-RAKWQNNSSA-N
XLogP0.41
TPSA112.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.75
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide?
The IUPAC name of N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide (CID 155150955) is N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide.
What is the SMILES notation for N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide?
The canonical SMILES for N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide is CCC1CC(C)C/C=C(\F)C#CCN1C(C)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C(N)N.
What is the InChIKey of N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide?
The InChIKey is NNNCWBSTPSBREW-RAKWQNNSSA-N. The full InChI is InChI=1S/C29H49F2N7O2/c1-4-22-14-19(2)7-8-21(30)6-5-9-38(22)20(3)26(28(32)33)29(39)35-25-16-34-15-24(31)27(25)37-11-10-36-12-13-40-18-23(36)17-37/h8,19-20,22-28,34H,4,7,9-18,32-33H2,1-3H3,(H,35,39)/b21-8-/t19?,20?,22?,23-,24?,25?,26?,27?/m1/s1.
What are the key properties of N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide?
N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide has a molecular weight of 565.75 g/mol, XLogP of 0.41, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-(diaminomethyl)-3-[(6E)-2-ethyl-7-fluoro-4-methyl-1-azacyclodec-6-en-8-yn-1-yl]butanamide is sourced from PubChem (CID 155150955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).