N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide

C28H51F2N7O2 — CID 155150793

IUPACN-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C1CC2(CCCCCC2)CCC(F)CN1
InChIInChI=1S/C28H51F2N7O2/c29-19-5-8-28(6-3-1-2-4-7-28)13-22(34-14-19)24(26(31)32)27(38)35-23-16-33-15-21(30)25(23)37-10-9-36-11-12-39-18-20(36)17-37/h19-26,33-34H,1-18,31-32H2,(H,35,38)/t19?,20-,21?,22?,23?,24?,25?/m1/s1
InChIKeyNREVYQHAVXYMBH-NIVWNMEVSA-N
MW555.76 g/mol
LogP0.48
Rot. Bonds5

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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide

N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide (PubChem CID 155150793) has the molecular formula C28H51F2N7O2 and a molecular weight of 555.76 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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide.

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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide
PubChem CID155150793
Molecular FormulaC28H51F2N7O2
Molecular Weight555.76 g/mol
Exact Mass555.41
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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C1CC2(CCCCCC2)CCC(F)CN1
InChIInChI=1S/C28H51F2N7O2/c29-19-5-8-28(6-3-1-2-4-7-28)13-22(34-14-19)24(26(31)32)27(38)35-23-16-33-15-21(30)25(23)37-10-9-36-11-12-39-18-20(36)17-37/h19-26,33-34H,1-18,31-32H2,(H,35,38)/t19?,20-,21?,22?,23?,24?,25?/m1/s1
InChIKeyNREVYQHAVXYMBH-NIVWNMEVSA-N
XLogP0.48
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.76
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide?
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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide (CID 155150793) 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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide.
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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide?
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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C1CC2(CCCCCC2)CCC(F)CN1.
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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide?
The InChIKey is NREVYQHAVXYMBH-NIVWNMEVSA-N. The full InChI is InChI=1S/C28H51F2N7O2/c29-19-5-8-28(6-3-1-2-4-7-28)13-22(34-14-19)24(26(31)32)27(38)35-23-16-33-15-21(30)25(23)37-10-9-36-11-12-39-18-20(36)17-37/h19-26,33-34H,1-18,31-32H2,(H,35,38)/t19?,20-,21?,22?,23?,24?,25?/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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide?
N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-fluoropiperidin-3-yl]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide has a molecular weight of 555.76 g/mol, XLogP of 0.48, 5 rotatable bonds, 5 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]-3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)propanamide is sourced from PubChem (CID 155150793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).