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

C35H60F2N8O2 — CID 123696762

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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCCCC3)C2)CC1)/C1=N/CC(F)CCCC2CCCCC12
InChIInChI=1S/C35H60F2N8O2/c36-25-9-6-8-23-7-2-3-10-27(23)31(41-19-25)30(33(38)39)34(46)42-29-21-40-20-28(37)32(29)44-16-11-24(12-17-44)35(47)45-18-13-26(22-45)43-14-4-1-5-15-43/h23-30,32-33,40H,1-22,38-39H2,(H,42,46)/b41-31+
InChIKeySUZXTSWZGVWEJJ-OMNSAQKUSA-N
MW662.92 g/mol
LogP2.21
Rot. Bonds7

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-(3-piperidin-1-ylpyrrolidine-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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (PubChem CID 123696762) has the molecular formula C35H60F2N8O2 and a molecular weight of 662.92 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-(3-piperidin-1-ylpyrrolidine-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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
PubChem CID123696762
Molecular FormulaC35H60F2N8O2
Molecular Weight662.92 g/mol
Exact Mass662.48
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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
SMILESNC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCCCC3)C2)CC1)/C1=N/CC(F)CCCC2CCCCC12
InChIInChI=1S/C35H60F2N8O2/c36-25-9-6-8-23-7-2-3-10-27(23)31(41-19-25)30(33(38)39)34(46)42-29-21-40-20-28(37)32(29)44-16-11-24(12-17-44)35(47)45-18-13-26(22-45)43-14-4-1-5-15-43/h23-30,32-33,40H,1-22,38-39H2,(H,42,46)/b41-31+
InChIKeySUZXTSWZGVWEJJ-OMNSAQKUSA-N
XLogP2.21
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.92
LogP ≤ 52.21
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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide with MolForge

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Related Compounds

3,3-diamino-2-(1-cyclohexylidene-5-fluoro-1,3-diazinan-1-ium-2-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123235721
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
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
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
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 134321864
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-N-[(4S)-5-butyl-4-[4-[(3S)-3,4-dimethylpiperazine-1-carbonyl]piperidin-1-yl]-5-fluoropiperidin-3-yl]-2-(3-fluoro-6-methyl-6-propyl-3,4,5,7-tetrahydro-2H-azocin-8-yl)propanamide
CID 138645971
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridecan-8-yl)-N-[5-fluoro-4-[4-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 155150616
3,3-diamino-N-[4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-5-cyclohexylpiperidin-3-yl]-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)propanamide
CID 156281088
3,3-diamino-2-(11-fluoro-9-azaspiro[5.7]tridec-9-en-8-yl)-N-[5-fluoro-4-[4-(4-piperidin-1-ylpiperidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 156302602

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-(3-piperidin-1-ylpyrrolidine-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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide (CID 123696762) 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-(3-piperidin-1-ylpyrrolidine-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-(3-piperidin-1-ylpyrrolidine-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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is NC(N)C(C(=O)NC1CNCC(F)C1N1CCC(C(=O)N2CCC(N3CCCCC3)C2)CC1)/C1=N/CC(F)CCCC2CCCCC12.
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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide?
The InChIKey is SUZXTSWZGVWEJJ-OMNSAQKUSA-N. The full InChI is InChI=1S/C35H60F2N8O2/c36-25-9-6-8-23-7-2-3-10-27(23)31(41-19-25)30(33(38)39)34(46)42-29-21-40-20-28(37)32(29)44-16-11-24(12-17-44)35(47)45-18-13-26(22-45)43-14-4-1-5-15-43/h23-30,32-33,40H,1-22,38-39H2,(H,42,46)/b41-31+.
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-(3-piperidin-1-ylpyrrolidine-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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide has a molecular weight of 662.92 g/mol, XLogP of 2.21, 7 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-(3-piperidin-1-ylpyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide is sourced from PubChem (CID 123696762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).