azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

C20H26N4O — CID 154571618

IUPACazepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESO=C(C1CCCNCC1)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C20H26N4O/c25-20(16-7-4-11-21-12-8-16)24-13-9-17-18(10-14-24)22-23-19(17)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H,22,23)
InChIKeyVTHQFXOCCMKZNE-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.39
Rot. Bonds2

About azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone

azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (PubChem CID 154571618) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.

Molecular Properties

Compound Nameazepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
PubChem CID154571618
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Nameazepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
SMILESO=C(C1CCCNCC1)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C20H26N4O/c25-20(16-7-4-11-21-12-8-16)24-13-9-17-18(10-14-24)22-23-19(17)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H,22,23)
InChIKeyVTHQFXOCCMKZNE-UHFFFAOYSA-N
XLogP2.39
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)piperidin-1-yl]acetamide
CID 146046666
[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 154821382
(2R)-2-cyclohexyl-2-hydroxy-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethanone
CID 154569708
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
(3,5-difluoro-2-pyridinyl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044540
3-[5-(cyclopropanecarbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzonitrile
CID 144552578
(5-methyl-1,2-oxazol-3-yl)-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone
CID 146044778
N,3-diphenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide
CID 121435107
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 146045833
3-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 154564346
2-methyl-6-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-carbonyl)pyran-4-one
CID 155918475

Frequently Asked Questions

What is the IUPAC name of azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The IUPAC name of azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone (CID 154571618) is azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone.
What is the SMILES notation for azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The canonical SMILES for azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is O=C(C1CCCNCC1)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
The InChIKey is VTHQFXOCCMKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c25-20(16-7-4-11-21-12-8-16)24-13-9-17-18(10-14-24)22-23-19(17)15-5-2-1-3-6-15/h1-3,5-6,16,21H,4,7-14H2,(H,22,23).
What are the key properties of azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone?
azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-4-yl-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)methanone is sourced from PubChem (CID 154571618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).