N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide

C32H32N4O3 — CID 26276882

IUPACN-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide
SMILESO=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H32N4O3/c37-31-30(8-3-4-17-33-31)35(32(38)24-11-13-27(14-12-24)36-19-5-18-34-36)22-23-9-15-28(16-10-23)39-29-20-25-6-1-2-7-26(25)21-29/h1-2,5-7,9-16,18-19,29-30H,3-4,8,17,20-22H2,(H,33,37)/t30-/m0/s1
InChIKeyMGSQECQTVGGSKC-PMERELPUSA-N
MW520.63 g/mol
LogP4.73
Rot. Bonds7

About N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide

N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide (PubChem CID 26276882) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide
PubChem CID26276882
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC NameN-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide
SMILESO=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C32H32N4O3/c37-31-30(8-3-4-17-33-31)35(32(38)24-11-13-27(14-12-24)36-19-5-18-34-36)22-23-9-15-28(16-10-23)39-29-20-25-6-1-2-7-26(25)21-29/h1-2,5-7,9-16,18-19,29-30H,3-4,8,17,20-22H2,(H,33,37)/t30-/m0/s1
InChIKeyMGSQECQTVGGSKC-PMERELPUSA-N
XLogP4.73
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-methoxy-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 25325962
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-2-(4-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 26396690
N-benzyl-N-cyclopropyl-4-pyrazol-1-ylbenzamide
CID 38270812
3-fluoro-N-[(3S)-2-oxoazepan-3-yl]-N-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]benzamide
CID 42484368
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-oxoazepan-3-yl)benzamide
CID 42699399
N-benzyl-2-methyl-N-(2-oxoazepan-3-yl)propanamide
CID 42700000
N-cyclopropyl-4-pyrazol-1-yl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 55592536
1-[(3S)-2-oxoazepan-3-yl]-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 94058390
N-[(4-ethoxyphenyl)methyl]-N-(2-oxoazepan-3-yl)dodecanamide
CID 42699388
3-(3-fluorophenyl)-N-[(3S)-2-oxoazepan-3-yl]-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 26402336
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-4-[(3R)-pyrrolidin-3-yl]benzamide
CID 95862314
N-cyclopropyl-4-[[cyclopropyl-[2-(4-pyrazol-1-ylphenyl)acetyl]amino]methyl]benzamide
CID 46472604

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide (CID 26276882) is N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide is O=C1NCCCC[C@@H]1N(Cc1ccc(OC2Cc3ccccc3C2)cc1)C(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide?
The InChIKey is MGSQECQTVGGSKC-PMERELPUSA-N. The full InChI is InChI=1S/C32H32N4O3/c37-31-30(8-3-4-17-33-31)35(32(38)24-11-13-27(14-12-24)36-19-5-18-34-36)22-23-9-15-28(16-10-23)39-29-20-25-6-1-2-7-26(25)21-29/h1-2,5-7,9-16,18-19,29-30H,3-4,8,17,20-22H2,(H,33,37)/t30-/m0/s1.
What are the key properties of N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide?
N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide has a molecular weight of 520.63 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1H-inden-2-yloxy)phenyl]methyl]-N-[(3S)-2-oxoazepan-3-yl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 26276882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).