3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

C31H54F2N8O2 — CID 123310796

IUPAC3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCCC4CCCCC34)C(N)N)CC2)CC1
InChIInChI=1S/C31H54F2N8O2/c1-39-13-15-41(16-14-39)31(43)21-9-11-40(12-10-21)28-24(33)18-36-19-25(28)38-30(42)26(29(34)35)27-23-8-3-2-5-20(23)6-4-7-22(32)17-37-27/h20-26,28-29,36H,2-19,34-35H2,1H3,(H,38,42)/b37-27+
InChIKeyDWHBFHNRIBPPPO-NXEFEZKASA-N
MW608.82 g/mol
LogP0.90
Rot. Bonds6

About 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide

3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123310796) has the molecular formula C31H54F2N8O2 and a molecular weight of 608.82 g/mol. Its IUPAC name is 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123310796
Molecular FormulaC31H54F2N8O2
Molecular Weight608.82 g/mol
Exact Mass608.43
IUPAC Name3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESCN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCCC4CCCCC34)C(N)N)CC2)CC1
InChIInChI=1S/C31H54F2N8O2/c1-39-13-15-41(16-14-39)31(43)21-9-11-40(12-10-21)28-24(33)18-36-19-25(28)38-30(42)26(29(34)35)27-23-8-3-2-5-20(23)6-4-7-22(32)17-37-27/h20-26,28-29,36H,2-19,34-35H2,1H3,(H,38,42)/b37-27+
InChIKeyDWHBFHNRIBPPPO-NXEFEZKASA-N
XLogP0.90
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.82
LogP ≤ 50.90
H-Bond Donors ≤ 54
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-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

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Related Compounds

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123145905
3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123696762
3,3-diamino-N-[4-[4-[3-(azetidin-1-yl)azetidine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-7-pentyl-3,4,5,6,7,8-hexahydro-2H-azonin-9-yl)propanamide
CID 123770411
2-amino-6-ethyl-N-[4-[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]-4-(3-fluorohexan-2-ylideneamino)-2,3,4,5-tetrahydropyridine-3-carboxamide
CID 123856893
9-amino-N-[5-butyl-5-fluoro-4-[4-[(1-methylpiperidin-4-yl)carbamoyl]piperidin-1-yl]piperidin-3-yl]-13-fluoro-6,11-dimethyl-1,8-diazabicyclo[5.4.4]pentadec-7-ene-10-carboxamide
CID 124003805
12-amino-4-fluoro-N-[5-fluoro-4-[4-[4-(3-methyloxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]piperidin-3-yl]-7-methyl-2,11-diazabicyclo[8.3.1]tetradec-10-ene-13-carboxamide
CID 124015223
3,3-diamino-N-[4-[4-[(3R)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-8-en-8-yl)propanamide
CID 134321524
1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
CID 134321914
3,3-diamino-N-[5-fluoro-4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]-2-[(6R)-3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl]propanamide
CID 138645415
2-(diaminomethyl)-N-[4-[4-(3,3-dimethylpiperazine-1-carbonyl)piperidin-1-yl]-5-fluoro-1-hexylpiperidin-3-yl]-3-(2-fluoro-5-methyloctyl)iminobutanamide
CID 138645680
3,3-diamino-2-(6-ethyl-3-fluoro-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)-N-[4-[4-(1-ethylpiperidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 138645879
3,3-diamino-2-[(4R)-4-ethyl-7-fluoro-4-methyl-3,5,6,7-tetrahydro-2H-azocin-2-yl]-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 138645901

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123310796) is 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is CN1CCN(C(=O)C2CCN(C3C(F)CNCC3NC(=O)C(/C3=N/CC(F)CCCC4CCCCC34)C(N)N)CC2)CC1.
What is the InChIKey of 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is DWHBFHNRIBPPPO-NXEFEZKASA-N. The full InChI is InChI=1S/C31H54F2N8O2/c1-39-13-15-41(16-14-39)31(43)21-9-11-40(12-10-21)28-24(33)18-36-19-25(28)38-30(42)26(29(34)35)27-23-8-3-2-5-20(23)6-4-7-22(32)17-37-27/h20-26,28-29,36H,2-19,34-35H2,1H3,(H,38,42)/b37-27+.
What are the key properties of 3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
3,3-diamino-2-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 608.82 g/mol, XLogP of 0.90, 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-(4-fluoro-4,5,6,7,7a,8,9,10,11,11a-decahydro-3H-2-benzazonin-1-yl)-N-[5-fluoro-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123310796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).