3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide

C22H41FN8O3 — CID 138645756

IUPAC3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
SMILESCCN1CC(F)CNC1C(C(=O)NC1CNCCC1N1CCC2(CC1)CN(C)C(=O)O2)C(N)N
InChIInChI=1S/C22H41FN8O3/c1-3-30-12-14(23)10-27-19(30)17(18(24)25)20(32)28-15-11-26-7-4-16(15)31-8-5-22(6-9-31)13-29(2)21(33)34-22/h14-19,26-27H,3-13,24-25H2,1-2H3,(H,28,32)
InChIKeyUIZGYSREFBEWGO-UHFFFAOYSA-N
MW484.62 g/mol
LogP-1.80
Rot. Bonds6

About 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide (PubChem CID 138645756) has the molecular formula C22H41FN8O3 and a molecular weight of 484.62 g/mol. Its IUPAC name is 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
PubChem CID138645756
Molecular FormulaC22H41FN8O3
Molecular Weight484.62 g/mol
Exact Mass484.33
IUPAC Name3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
SMILESCCN1CC(F)CNC1C(C(=O)NC1CNCCC1N1CCC2(CC1)CN(C)C(=O)O2)C(N)N
InChIInChI=1S/C22H41FN8O3/c1-3-30-12-14(23)10-27-19(30)17(18(24)25)20(32)28-15-11-26-7-4-16(15)31-8-5-22(6-9-31)13-29(2)21(33)34-22/h14-19,26-27H,3-13,24-25H2,1-2H3,(H,28,32)
InChIKeyUIZGYSREFBEWGO-UHFFFAOYSA-N
XLogP-1.80
TPSA141.22 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide (CID 138645756) is 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide is CCN1CC(F)CNC1C(C(=O)NC1CNCCC1N1CCC2(CC1)CN(C)C(=O)O2)C(N)N.
What is the InChIKey of 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
The InChIKey is UIZGYSREFBEWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41FN8O3/c1-3-30-12-14(23)10-27-19(30)17(18(24)25)20(32)28-15-11-26-7-4-16(15)31-8-5-22(6-9-31)13-29(2)21(33)34-22/h14-19,26-27H,3-13,24-25H2,1-2H3,(H,28,32).
What are the key properties of 3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(1-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide has a molecular weight of 484.62 g/mol, XLogP of -1.80, 6 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-ethyl-5-fluoro-1,3-diazinan-2-yl)-N-[4-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 138645756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).