3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide

C21H39FN6O2 — CID 149144591

IUPAC3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide
SMILESCCCC1CCC(F)CN=C1C(C(=O)NC1CNCCC1N1CCOCC1)C(N)N
InChIInChI=1S/C21H39FN6O2/c1-2-3-14-4-5-15(22)12-26-19(14)18(20(23)24)21(29)27-16-13-25-7-6-17(16)28-8-10-30-11-9-28/h14-18,20,25H,2-13,23-24H2,1H3,(H,27,29)
InChIKeyRJPDVYLYUUZDNG-UHFFFAOYSA-N
MW426.58 g/mol
LogP0.01
Rot. Bonds7

About 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide

3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide (PubChem CID 149144591) has the molecular formula C21H39FN6O2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide
PubChem CID149144591
Molecular FormulaC21H39FN6O2
Molecular Weight426.58 g/mol
Exact Mass426.31
IUPAC Name3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide
SMILESCCCC1CCC(F)CN=C1C(C(=O)NC1CNCCC1N1CCOCC1)C(N)N
InChIInChI=1S/C21H39FN6O2/c1-2-3-14-4-5-15(22)12-26-19(14)18(20(23)24)21(29)27-16-13-25-7-6-17(16)28-8-10-30-11-9-28/h14-18,20,25H,2-13,23-24H2,1H3,(H,27,29)
InChIKeyRJPDVYLYUUZDNG-UHFFFAOYSA-N
XLogP0.01
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 50.01
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-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide (CID 149144591) is 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide is CCCC1CCC(F)CN=C1C(C(=O)NC1CNCCC1N1CCOCC1)C(N)N.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide?
The InChIKey is RJPDVYLYUUZDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39FN6O2/c1-2-3-14-4-5-15(22)12-26-19(14)18(20(23)24)21(29)27-16-13-25-7-6-17(16)28-8-10-30-11-9-28/h14-18,20,25H,2-13,23-24H2,1H3,(H,27,29).
What are the key properties of 3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide?
3,3-diamino-2-(3-fluoro-6-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide has a molecular weight of 426.58 g/mol, XLogP of 0.01, 7 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-propyl-3,4,5,6-tetrahydro-2H-azepin-7-yl)-N-(4-morpholin-4-ylpiperidin-3-yl)propanamide is sourced from PubChem (CID 149144591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).