2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C20H24N4O2 — CID 154570247

IUPAC2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCc2[nH]nc(C3CC3)c2CC1)N1CCOc2ccccc21
InChIInChI=1S/C20H24N4O2/c25-19(24-11-12-26-18-4-2-1-3-17(18)24)13-23-9-7-15-16(8-10-23)21-22-20(15)14-5-6-14/h1-4,14H,5-13H2,(H,21,22)
InChIKeyUICZMOUBXZIUDU-UHFFFAOYSA-N
MW352.44 g/mol
LogP2.11
Rot. Bonds3

About 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 154570247) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID154570247
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCc2[nH]nc(C3CC3)c2CC1)N1CCOc2ccccc21
InChIInChI=1S/C20H24N4O2/c25-19(24-11-12-26-18-4-2-1-3-17(18)24)13-23-9-7-15-16(8-10-23)21-22-20(15)14-5-6-14/h1-4,14H,5-13H2,(H,21,22)
InChIKeyUICZMOUBXZIUDU-UHFFFAOYSA-N
XLogP2.11
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone with MolForge

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155911512
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 72919963
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 56885770
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135090180
2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154564468
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 29029650
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97209968
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R)-pyrrolidin-3-yl]oxyethanone
CID 154868078
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 154570247) is 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CN1CCc2[nH]nc(C3CC3)c2CC1)N1CCOc2ccccc21.
What is the InChIKey of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is UICZMOUBXZIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c25-19(24-11-12-26-18-4-2-1-3-17(18)24)13-23-9-7-15-16(8-10-23)21-22-20(15)14-5-6-14/h1-4,14H,5-13H2,(H,21,22).
What are the key properties of 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 352.44 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 154570247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).