3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

C27H47F2N7O3 — CID 134321904

IUPAC3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C27H47F2N7O3/c28-18-3-6-27(4-1-2-5-27)11-20(33-12-18)22(24(30)31)25(37)34-21-14-32-13-19(29)23(21)35-7-9-36(10-8-35)26(38)17-15-39-16-17/h17-24,32-33H,1-16,30-31H2,(H,34,37)
InChIKeyZNDJHEAXDGXZNG-UHFFFAOYSA-N
MW555.72 g/mol
LogP-0.53
Rot. Bonds6

About 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (PubChem CID 134321904) has the molecular formula C27H47F2N7O3 and a molecular weight of 555.72 g/mol. Its IUPAC name is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
PubChem CID134321904
Molecular FormulaC27H47F2N7O3
Molecular Weight555.72 g/mol
Exact Mass555.37
IUPAC Name3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1
InChIInChI=1S/C27H47F2N7O3/c28-18-3-6-27(4-1-2-5-27)11-20(33-12-18)22(24(30)31)25(37)34-21-14-32-13-19(29)23(21)35-7-9-36(10-8-35)26(38)17-15-39-16-17/h17-24,32-33H,1-16,30-31H2,(H,34,37)
InChIKeyZNDJHEAXDGXZNG-UHFFFAOYSA-N
XLogP-0.53
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
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-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide (CID 134321904) is 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCN(C(=O)C2COC2)CC1)C1CC2(CCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is ZNDJHEAXDGXZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47F2N7O3/c28-18-3-6-27(4-1-2-5-27)11-20(33-12-18)22(24(30)31)25(37)34-21-14-32-13-19(29)23(21)35-7-9-36(10-8-35)26(38)17-15-39-16-17/h17-24,32-33H,1-16,30-31H2,(H,34,37).
What are the key properties of 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 555.72 g/mol, XLogP of -0.53, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(10-fluoro-8-azaspiro[4.7]dodecan-7-yl)-N-[5-fluoro-4-[4-(oxetane-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 134321904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).