3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide

C25H42FN7O3 — CID 138645992

IUPAC3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide
SMILESCCC12CC(C(C(=O)NC3CNCCC3N3CCN4C(=O)OCC4C3)C(N)N)/N=C\C(F)CC1(C)C2
InChIInChI=1S/C25H42FN7O3/c1-3-25-9-17(30-10-15(26)8-24(25,2)14-25)20(21(27)28)22(34)31-18-11-29-5-4-19(18)32-6-7-33-16(12-32)13-36-23(33)35/h10,15-21,29H,3-9,11-14,27-28H2,1-2H3,(H,31,34)/b30-10-
InChIKeyFRLFJMWXCUZJMP-TWUOJQIPSA-N
MW507.66 g/mol
LogP0.21
Rot. Bonds6

About 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide (PubChem CID 138645992) has the molecular formula C25H42FN7O3 and a molecular weight of 507.66 g/mol. Its IUPAC name is 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide
PubChem CID138645992
Molecular FormulaC25H42FN7O3
Molecular Weight507.66 g/mol
Exact Mass507.33
IUPAC Name3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide
SMILESCCC12CC(C(C(=O)NC3CNCCC3N3CCN4C(=O)OCC4C3)C(N)N)/N=C\C(F)CC1(C)C2
InChIInChI=1S/C25H42FN7O3/c1-3-25-9-17(30-10-15(26)8-24(25,2)14-25)20(21(27)28)22(34)31-18-11-29-5-4-19(18)32-6-7-33-16(12-32)13-36-23(33)35/h10,15-21,29H,3-9,11-14,27-28H2,1-2H3,(H,31,34)/b30-10-
InChIKeyFRLFJMWXCUZJMP-TWUOJQIPSA-N
XLogP0.21
TPSA138.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide (CID 138645992) is 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide is CCC12CC(C(C(=O)NC3CNCCC3N3CCN4C(=O)OCC4C3)C(N)N)/N=C\C(F)CC1(C)C2.
What is the InChIKey of 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide?
The InChIKey is FRLFJMWXCUZJMP-TWUOJQIPSA-N. The full InChI is InChI=1S/C25H42FN7O3/c1-3-25-9-17(30-10-15(26)8-24(25,2)14-25)20(21(27)28)22(34)31-18-11-29-5-4-19(18)32-6-7-33-16(12-32)13-36-23(33)35/h10,15-21,29H,3-9,11-14,27-28H2,1-2H3,(H,31,34)/b30-10-.
What are the key properties of 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide has a molecular weight of 507.66 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-ethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).