N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide

C37H48FN5O3 — CID 157415330

IUPACN-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4[C@@H]5CC[C@H]4CNC5)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C37H48FN5O3/c1-37(2,46)28-15-17-41(18-16-28)23-24-3-4-27-20-34(40-35(44)25-5-9-29(38)10-6-25)43(33(27)19-24)30-11-7-26(8-12-30)36(45)42-31-13-14-32(42)22-39-21-31/h3-6,9-10,19,26,28,30-32,39,46H,7-8,11-18,20-23H2,1-2H3/b40-34+/t26?,30?,31-,32+
InChIKeyBOTWMGYWMZOKLQ-GRANVJELSA-N
MW629.82 g/mol
LogP4.93
Rot. Bonds6

About N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide

N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide (PubChem CID 157415330) has the molecular formula C37H48FN5O3 and a molecular weight of 629.82 g/mol. Its IUPAC name is N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
PubChem CID157415330
Molecular FormulaC37H48FN5O3
Molecular Weight629.82 g/mol
Exact Mass629.37
IUPAC NameN-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide
SMILESCC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4[C@@H]5CC[C@H]4CNC5)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1
InChIInChI=1S/C37H48FN5O3/c1-37(2,46)28-15-17-41(18-16-28)23-24-3-4-27-20-34(40-35(44)25-5-9-29(38)10-6-25)43(33(27)19-24)30-11-7-26(8-12-30)36(45)42-31-13-14-32(42)22-39-21-31/h3-6,9-10,19,26,28,30-32,39,46H,7-8,11-18,20-23H2,1-2H3/b40-34+/t26?,30?,31-,32+
InChIKeyBOTWMGYWMZOKLQ-GRANVJELSA-N
XLogP4.93
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.82
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide with MolForge

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Related Compounds

N-[1-(4-carbamoylcyclohexyl)-8-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-4,5-dihydro-3H-1-benzazepin-2-ylidene]-4-fluorobenzamide
CID 123160955
1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidine-4-carboxylic acid
CID 123578630
2-[1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-4,5-dihydro-3H-1-benzazepin-8-yl]methyl]piperidin-4-yl]acetic acid
CID 123779460
4-fluoro-N-[6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-1-[4-(piperidine-1-carbonyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 146779959
4-fluoro-N-[6-[[3-(2-hydroxypropan-2-yl)azetidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 146959510
4-fluoro-N-[6-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 146967403
4-fluoro-N-[6-[(3-oxopiperazin-1-yl)methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-2-ylidene]benzamide
CID 147022635
(2S)-1-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]pyrrolidine-2-carboxamide
CID 147193337
triethyl-[[2-(4-fluorobenzoyl)imino-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]-3H-indol-6-yl]methyl]azanium
CID 147742732
N-[1-(4-carbamoylcyclohexyl)-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-3-fluorobenzamide
CID 147897965
4-fluoro-N-[1-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide
CID 147979358
4-fluoro-N-[1-[4-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]cyclohexyl]-6-(morpholin-4-ylmethyl)-3H-indol-2-ylidene]benzamide
CID 148007310

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?
The IUPAC name of N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide (CID 157415330) is N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?
The canonical SMILES for N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide is CC(C)(O)C1CCN(Cc2ccc3c(c2)N(C2CCC(C(=O)N4[C@@H]5CC[C@H]4CNC5)CC2)/C(=N/C(=O)c2ccc(F)cc2)C3)CC1.
What is the InChIKey of N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?
The InChIKey is BOTWMGYWMZOKLQ-GRANVJELSA-N. The full InChI is InChI=1S/C37H48FN5O3/c1-37(2,46)28-15-17-41(18-16-28)23-24-3-4-27-20-34(40-35(44)25-5-9-29(38)10-6-25)43(33(27)19-24)30-11-7-26(8-12-30)36(45)42-31-13-14-32(42)22-39-21-31/h3-6,9-10,19,26,28,30-32,39,46H,7-8,11-18,20-23H2,1-2H3/b40-34+/t26?,30?,31-,32+.
What are the key properties of N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide?
N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide has a molecular weight of 629.82 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]cyclohexyl]-6-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-3H-indol-2-ylidene]-4-fluorobenzamide is sourced from PubChem (CID 157415330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).