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-[(5-ethyl-2-fluorooctyl)amino]butanamide

C27H53F2N7O2 — CID 163567721

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-[(5-ethyl-2-fluorooctyl)amino]butanamide
SMILESCCCC(CC)CCC(F)CNC(C)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C(N)N
InChIInChI=1S/C27H53F2N7O2/c1-4-6-19(5-2)7-8-20(28)13-33-18(3)24(26(30)31)27(37)34-23-15-32-14-22(29)25(23)36-10-9-35-11-12-38-17-21(35)16-36/h18-26,32-33H,4-17,30-31H2,1-3H3,(H,34,37)/t18?,19?,20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyFWQAIHAHDXBXNN-HZOPGPIWSA-N
MW545.76 g/mol
LogP0.58
Rot. Bonds14

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-[(5-ethyl-2-fluorooctyl)amino]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-[(5-ethyl-2-fluorooctyl)amino]butanamide (PubChem CID 163567721) has the molecular formula C27H53F2N7O2 and a molecular weight of 545.76 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]-2-(diaminomethyl)-3-[(5-ethyl-2-fluorooctyl)amino]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-[(5-ethyl-2-fluorooctyl)amino]butanamide
PubChem CID163567721
Molecular FormulaC27H53F2N7O2
Molecular Weight545.76 g/mol
Exact Mass545.42
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-[(5-ethyl-2-fluorooctyl)amino]butanamide
SMILESCCCC(CC)CCC(F)CNC(C)C(C(=O)NC1CNCC(F)C1N1CCN2CCOC[C@H]2C1)C(N)N
InChIInChI=1S/C27H53F2N7O2/c1-4-6-19(5-2)7-8-20(28)13-33-18(3)24(26(30)31)27(37)34-23-15-32-14-22(29)25(23)36-10-9-35-11-12-38-17-21(35)16-36/h18-26,32-33H,4-17,30-31H2,1-3H3,(H,34,37)/t18?,19?,20?,21-,22?,23?,24?,25?/m1/s1
InChIKeyFWQAIHAHDXBXNN-HZOPGPIWSA-N
XLogP0.58
TPSA120.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.76
LogP ≤ 50.58
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]-2-(diaminomethyl)-3-[(5-ethyl-2-fluorooctyl)amino]butanamide with MolForge

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Related Compounds

N-[4-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)piperidin-3-yl]-2-amino-7-fluoro-4,5-dimethyl-10-propan-2-yl-3,4,6,7,8,9-hexahydro-2H-1,5-diazecine-3-carboxamide
CID 123359879
4-amino-9-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-2-methyl-6-(1-methylcyclohexyl)-1,5-diazecane-3-carboxamide
CID 123516058
4-amino-9-fluoro-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperazin-1-yl]piperidin-3-yl]-6-hexan-3-yl-2-methyl-1,5-diazecane-3-carboxamide
CID 134321857
3,3-diamino-2-(4-cyclohexyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 144642125
2-(diaminomethyl)-3-(2-fluoro-5-methylhexyl)imino-N-[5-fluoro-4-[4-(morpholin-4-ylmethyl)piperidin-1-yl]piperidin-3-yl]butanamide
CID 155150578
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
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
3,3-diamino-2-(4-ethyl-7-fluoro-4-propylazocan-2-yl)-N-[5-fluoro-4-(4-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)piperidin-3-yl]propanamide
CID 156302453
N-[4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-5-methylpiperidin-3-yl]-2-(diaminomethyl)-3-[(5-ethyl-2-fluorooctyl)amino]butanamide
CID 164009996
9-(4,4-Difluorocyclohexyl)-2,3-dimethyl-7-morpholin-4-yl-1,2,3,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrimidin-4-one
CID 177152032
1-(2-methoxyethyl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]piperidine-4-carboxamide diformate
CID 131950589

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-[(5-ethyl-2-fluorooctyl)amino]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-[(5-ethyl-2-fluorooctyl)amino]butanamide (CID 163567721) 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-[(5-ethyl-2-fluorooctyl)amino]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-[(5-ethyl-2-fluorooctyl)amino]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-[(5-ethyl-2-fluorooctyl)amino]butanamide is CCCC(CC)CCC(F)CNC(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-[(5-ethyl-2-fluorooctyl)amino]butanamide?
The InChIKey is FWQAIHAHDXBXNN-HZOPGPIWSA-N. The full InChI is InChI=1S/C27H53F2N7O2/c1-4-6-19(5-2)7-8-20(28)13-33-18(3)24(26(30)31)27(37)34-23-15-32-14-22(29)25(23)36-10-9-35-11-12-38-17-21(35)16-36/h18-26,32-33H,4-17,30-31H2,1-3H3,(H,34,37)/t18?,19?,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]-2-(diaminomethyl)-3-[(5-ethyl-2-fluorooctyl)amino]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-[(5-ethyl-2-fluorooctyl)amino]butanamide has a molecular weight of 545.76 g/mol, XLogP of 0.58, 14 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]-2-(diaminomethyl)-3-[(5-ethyl-2-fluorooctyl)amino]butanamide is sourced from PubChem (CID 163567721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).