(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone

C19H23N3O2 — CID 146040428

IUPAC(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C19H23N3O2/c1-21-18(14-5-3-2-4-6-14)16-7-10-22(11-8-17(16)20-21)19(23)15-9-12-24-13-15/h2-6,15H,7-13H2,1H3
InChIKeyHERDCORONDXBSF-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.05
Rot. Bonds2

About (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone

(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone (PubChem CID 146040428) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
PubChem CID146040428
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone
SMILESCn1nc2c(c1-c1ccccc1)CCN(C(=O)C1CCOC1)CC2
InChIInChI=1S/C19H23N3O2/c1-21-18(14-5-3-2-4-6-14)16-7-10-22(11-8-17(16)20-21)19(23)15-9-12-24-13-15/h2-6,15H,7-13H2,1H3
InChIKeyHERDCORONDXBSF-UHFFFAOYSA-N
XLogP2.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)ethanone
CID 154571143
(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl)-(oxan-4-yl)methanone
CID 154563930
(3-methyloxetan-3-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154568245
1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-4-morpholin-4-ylbutan-1-one
CID 146044180
(1-cyclopropylpyrrol-2-yl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154567570
(6-amino-3-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154565206
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
CID 154569768
[4-(dimethylamino)-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(3R)-oxolan-3-yl]methanone
CID 95723300
oxolan-3-yl-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 45233016
(5-chloro-2-pyridinyl)-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)methanone
CID 154569882
N-[(2S)-4-methyl-1-(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-1-oxopentan-2-yl]acetamide
CID 146046597
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(oxolan-3-yl)methanone
CID 131638653

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone?
The IUPAC name of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone (CID 146040428) is (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone.
What is the SMILES notation for (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone?
The canonical SMILES for (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone is Cn1nc2c(c1-c1ccccc1)CCN(C(=O)C1CCOC1)CC2.
What is the InChIKey of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone?
The InChIKey is HERDCORONDXBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-21-18(14-5-3-2-4-6-14)16-7-10-22(11-8-17(16)20-21)19(23)15-9-12-24-13-15/h2-6,15H,7-13H2,1H3.
What are the key properties of (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone?
(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone has a molecular weight of 325.41 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepin-6-yl)-(oxolan-3-yl)methanone is sourced from PubChem (CID 146040428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).