(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide

C28H51F2N7O2 — CID 155150770

IUPAC(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
SMILESCCCCC(C)/C1=C/CC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCN3CCOC[C@@H]3C2)C(N)N1
InChIInChI=1S/C28H51F2N7O2/c1-4-5-6-18(2)23-8-7-20(29)13-33-19(3)25(27(31)34-23)28(38)35-24-15-32-14-22(30)26(24)37-10-9-36-11-12-39-17-21(36)16-37/h8,18-22,24-27,32-34H,4-7,9-17,31H2,1-3H3,(H,35,38)/b23-8-/t18?,19?,20?,21-,22?,24?,25?,26?,27?/m0/s1
InChIKeyGPAUWICVMKABMY-INKGTWLESA-N
MW555.76 g/mol
LogP0.72
Rot. Bonds7

About (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide

(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide (PubChem CID 155150770) has the molecular formula C28H51F2N7O2 and a molecular weight of 555.76 g/mol. Its IUPAC name is (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide.

Molecular Properties

Compound Name(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
PubChem CID155150770
Molecular FormulaC28H51F2N7O2
Molecular Weight555.76 g/mol
Exact Mass555.41
IUPAC Name(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide
SMILESCCCCC(C)/C1=C/CC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCN3CCOC[C@@H]3C2)C(N)N1
InChIInChI=1S/C28H51F2N7O2/c1-4-5-6-18(2)23-8-7-20(29)13-33-19(3)25(27(31)34-23)28(38)35-24-15-32-14-22(30)26(24)37-10-9-36-11-12-39-17-21(36)16-37/h8,18-22,24-27,32-34H,4-7,9-17,31H2,1-3H3,(H,35,38)/b23-8-/t18?,19?,20?,21-,22?,24?,25?,26?,27?/m0/s1
InChIKeyGPAUWICVMKABMY-INKGTWLESA-N
XLogP0.72
TPSA106.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The IUPAC name of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide (CID 155150770) is (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide.
What is the SMILES notation for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The canonical SMILES for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide is CCCCC(C)/C1=C/CC(F)CNC(C)C(C(=O)NC2CNCC(F)C2N2CCN3CCOC[C@@H]3C2)C(N)N1.
What is the InChIKey of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
The InChIKey is GPAUWICVMKABMY-INKGTWLESA-N. The full InChI is InChI=1S/C28H51F2N7O2/c1-4-5-6-18(2)23-8-7-20(29)13-33-19(3)25(27(31)34-23)28(38)35-24-15-32-14-22(30)26(24)37-10-9-36-11-12-39-17-21(36)16-37/h8,18-22,24-27,32-34H,4-7,9-17,31H2,1-3H3,(H,35,38)/b23-8-/t18?,19?,20?,21-,22?,24?,25?,26?,27?/m0/s1.
What are the key properties of (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide?
(9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide has a molecular weight of 555.76 g/mol, XLogP of 0.72, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-N-[4-[(9aS)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-2-amino-7-fluoro-10-hexan-2-yl-4-methyl-1,2,3,4,5,6,7,8-octahydro-1,5-diazecine-3-carboxamide is sourced from PubChem (CID 155150770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).