3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C27H47F2N7O3 — CID 134321952

IUPAC3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N)C1
InChIInChI=1S/C27H47F2N7O3/c1-27(2)6-3-18(28)14-33-20(13-27)22(24(30)31)25(37)34-21-16-32-15-19(29)23(21)35-7-4-17(5-8-35)26(38)36-9-11-39-12-10-36/h17-19,21-24,32H,3-16,30-31H2,1-2H3,(H,34,37)/b33-20+
InChIKeyXNXQEEHFKSLCFW-FMFFXOCNSA-N
MW555.72 g/mol
LogP0.20
Rot. Bonds6

About 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321952) has the molecular formula C27H47F2N7O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321952
Molecular FormulaC27H47F2N7O3
Molecular Weight555.72 g/mol
Exact Mass555.37
IUPAC Name3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCC1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N)C1
InChIInChI=1S/C27H47F2N7O3/c1-27(2)6-3-18(28)14-33-20(13-27)22(24(30)31)25(37)34-21-16-32-15-19(29)23(21)35-7-4-17(5-8-35)26(38)36-9-11-39-12-10-36/h17-19,21-24,32H,3-16,30-31H2,1-2H3,(H,34,37)/b33-20+
InChIKeyXNXQEEHFKSLCFW-FMFFXOCNSA-N
XLogP0.20
TPSA138.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 134321952) is 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CC1(C)CCC(F)C/N=C(/C(C(=O)NC2CNCC(F)C2N2CCC(C(=O)N3CCOCC3)CC2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is XNXQEEHFKSLCFW-FMFFXOCNSA-N. The full InChI is InChI=1S/C27H47F2N7O3/c1-27(2)6-3-18(28)14-33-20(13-27)22(24(30)31)25(37)34-21-16-32-15-19(29)23(21)35-7-4-17(5-8-35)26(38)36-9-11-39-12-10-36/h17-19,21-24,32H,3-16,30-31H2,1-2H3,(H,34,37)/b33-20+.
What are the key properties of 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 555.72 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-6,6-dimethyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).