3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C27H49FN8O3 — CID 155150891

IUPAC3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCCOC2)CC1)C1NCC(F)CN1C1CCCC1
InChIInChI=1S/C27H49FN8O3/c28-19-14-32-25(36(16-19)20-4-1-2-5-20)23(24(29)30)26(37)33-21-15-31-9-6-22(21)34-11-7-18(8-12-34)27(38)35-10-3-13-39-17-35/h18-25,31-32H,1-17,29-30H2,(H,33,37)
InChIKeyVKBHQKQAWYGPCO-UHFFFAOYSA-N
MW552.74 g/mol
LogP-0.88
Rot. Bonds7

About 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 155150891) has the molecular formula C27H49FN8O3 and a molecular weight of 552.74 g/mol. Its IUPAC name is 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID155150891
Molecular FormulaC27H49FN8O3
Molecular Weight552.74 g/mol
Exact Mass552.39
IUPAC Name3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCCOC2)CC1)C1NCC(F)CN1C1CCCC1
InChIInChI=1S/C27H49FN8O3/c28-19-14-32-25(36(16-19)20-4-1-2-5-20)23(24(29)30)26(37)33-21-15-31-9-6-22(21)34-11-7-18(8-12-34)27(38)35-10-3-13-39-17-35/h18-25,31-32H,1-17,29-30H2,(H,33,37)
InChIKeyVKBHQKQAWYGPCO-UHFFFAOYSA-N
XLogP-0.88
TPSA141.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.74
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-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 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 155150891) is 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-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-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCCC1N1CCC(C(=O)N2CCCOC2)CC1)C1NCC(F)CN1C1CCCC1.
What is the InChIKey of 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is VKBHQKQAWYGPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49FN8O3/c28-19-14-32-25(36(16-19)20-4-1-2-5-20)23(24(29)30)26(37)33-21-15-31-9-6-22(21)34-11-7-18(8-12-34)27(38)35-10-3-13-39-17-35/h18-25,31-32H,1-17,29-30H2,(H,33,37).
What are the key properties of 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 552.74 g/mol, XLogP of -0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(1-cyclopentyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-[4-(1,3-oxazinane-3-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 155150891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).