3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C24H42FN7O2 — CID 148953528

IUPAC3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCC12CCC(F)CN1C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CCCC3C1)C(N)N)C2
InChIInChI=1S/C24H42FN7O2/c1-24-7-5-15(25)13-32(24)19(11-24)21(22(26)27)23(34)29-17-12-28-8-6-18(17)30-9-10-31-16(14-30)3-2-4-20(31)33/h15-19,21-22,28H,2-14,26-27H2,1H3,(H,29,34)
InChIKeyPQKFKUMUSATOSB-UHFFFAOYSA-N
MW479.65 g/mol
LogP-0.65
Rot. Bonds5

About 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 148953528) has the molecular formula C24H42FN7O2 and a molecular weight of 479.65 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID148953528
Molecular FormulaC24H42FN7O2
Molecular Weight479.65 g/mol
Exact Mass479.34
IUPAC Name3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCC12CCC(F)CN1C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CCCC3C1)C(N)N)C2
InChIInChI=1S/C24H42FN7O2/c1-24-7-5-15(25)13-32(24)19(11-24)21(22(26)27)23(34)29-17-12-28-8-6-18(17)30-9-10-31-16(14-30)3-2-4-20(31)33/h15-19,21-22,28H,2-14,26-27H2,1H3,(H,29,34)
InChIKeyPQKFKUMUSATOSB-UHFFFAOYSA-N
XLogP-0.65
TPSA119.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 148953528) is 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is CC12CCC(F)CN1C(C(C(=O)NC1CNCCC1N1CCN3C(=O)CCCC3C1)C(N)N)C2.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is PQKFKUMUSATOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42FN7O2/c1-24-7-5-15(25)13-32(24)19(11-24)21(22(26)27)23(34)29-17-12-28-8-6-18(17)30-9-10-31-16(14-30)3-2-4-20(31)33/h15-19,21-22,28H,2-14,26-27H2,1H3,(H,29,34).
What are the key properties of 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 479.65 g/mol, XLogP of -0.65, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-6-methyl-1-azabicyclo[4.2.0]octan-8-yl)-N-[4-(6-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 148953528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).