3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

About 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 157341095) has the molecular formula C29H52FN7O3 and a molecular weight of 565.78 g/mol. Its IUPAC name is 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name	3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID	157341095
Molecular Formula	C29H52FN7O3
Molecular Weight	565.78 g/mol
Exact Mass	565.41
IUPAC Name	3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILES	CCC12CC(F)CNC(C(C(=O)NC3CNCCC3N3CCC(C(=O)N4CCCOC4)CC3)C(N)N)CC1(C)C2
InChI	InChI=1S/C29H52FN7O3/c1-3-29-13-20(30)15-34-21(14-28(29,2)17-29)24(25(31)32)26(38)35-22-16-33-8-5-23(22)36-10-6-19(7-11-36)27(39)37-9-4-12-40-18-37/h19-25,33-34H,3-18,31-32H2,1-2H3,(H,35,38)
InChIKey	BGKDLBBWSPDPLI-UHFFFAOYSA-N
XLogP	0.51
TPSA	137.98 Å²
H-Bond Donors	5
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.78
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The IUPAC name of 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 157341095) is 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

What is the SMILES notation for 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The canonical SMILES for 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CCC12CC(F)CNC(C(C(=O)NC3CNCCC3N3CCC(C(=O)N4CCCOC4)CC3)C(N)N)CC1(C)C2.

What is the InChIKey of 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

The InChIKey is BGKDLBBWSPDPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52FN7O3/c1-3-29-13-20(30)15-34-21(14-28(29,2)17-29)24(25(31)32)26(38)35-22-16-33-8-5-23(22)36-10-6-19(7-11-36)27(39)37-9-4-12-40-18-37/h19-25,33-34H,3-18,31-32H2,1-2H3,(H,35,38).

What are the key properties of 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?

3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 565.78 g/mol, XLogP of 0.51, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-2-(8-ethyl-6-fluoro-1-methyl-4-azabicyclo[6.1.0]nonan-3-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 157341095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).