3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H55F2N7O3 — CID 138646118

IUPAC3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C1CC2(CCCCCC2)CCC(F)CN1
InChIInChI=1S/C31H55F2N7O3/c32-22-5-10-31(8-3-1-2-4-9-31)17-24(37-18-22)26(28(34)35)29(41)38-25-20-36-19-23(33)27(25)39-11-6-21(7-12-39)30(42)40-13-15-43-16-14-40/h21-28,36-37H,1-20,34-35H2,(H,38,41)
InChIKeyWBMZAHZDJRYHLW-UHFFFAOYSA-N
MW611.82 g/mol
LogP1.03
Rot. Bonds6

About 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 138646118) has the molecular formula C31H55F2N7O3 and a molecular weight of 611.82 g/mol. Its IUPAC name is 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID138646118
Molecular FormulaC31H55F2N7O3
Molecular Weight611.82 g/mol
Exact Mass611.43
IUPAC Name3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C1CC2(CCCCCC2)CCC(F)CN1
InChIInChI=1S/C31H55F2N7O3/c32-22-5-10-31(8-3-1-2-4-9-31)17-24(37-18-22)26(28(34)35)29(41)38-25-20-36-19-23(33)27(25)39-11-6-21(7-12-39)30(42)40-13-15-43-16-14-40/h21-28,36-37H,1-20,34-35H2,(H,38,41)
InChIKeyWBMZAHZDJRYHLW-UHFFFAOYSA-N
XLogP1.03
TPSA137.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.82
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-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-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 138646118) is 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-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-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCOCC2)CC1)C1CC2(CCCCCC2)CCC(F)CN1.
What is the InChIKey of 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is WBMZAHZDJRYHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55F2N7O3/c32-22-5-10-31(8-3-1-2-4-9-31)17-24(37-18-22)26(28(34)35)29(41)38-25-20-36-19-23(33)27(25)39-11-6-21(7-12-39)30(42)40-13-15-43-16-14-40/h21-28,36-37H,1-20,34-35H2,(H,38,41).
What are the key properties of 3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 611.82 g/mol, XLogP of 1.03, 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-(12-fluoro-10-azaspiro[6.7]tetradecan-9-yl)-N-[5-fluoro-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 138646118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).