(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone

C19H22F2N4O2 — CID 145087395

IUPAC(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone
SMILESCNC(O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C
InChIInChI=1S/C19H22F2N4O2/c1-10-15-16(24-23-10)12(17(26)22-4)8-25(9-19(15,2)3)18(27)11-5-6-13(20)14(21)7-11/h5-8,17,22,26H,9H2,1-4H3,(H,23,24)
InChIKeyQGPRWUBAXLBBIU-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.31
Rot. Bonds3

About (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone

(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone (PubChem CID 145087395) has the molecular formula C19H22F2N4O2 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone
PubChem CID145087395
Molecular FormulaC19H22F2N4O2
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone
SMILESCNC(O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C
InChIInChI=1S/C19H22F2N4O2/c1-10-15-16(24-23-10)12(17(26)22-4)8-25(9-19(15,2)3)18(27)11-5-6-13(20)14(21)7-11/h5-8,17,22,26H,9H2,1-4H3,(H,23,24)
InChIKeyQGPRWUBAXLBBIU-UHFFFAOYSA-N
XLogP2.31
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone (CID 145087395) is (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone is CNC(O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1n[nH]c2C.
What is the InChIKey of (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone?
The InChIKey is QGPRWUBAXLBBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N4O2/c1-10-15-16(24-23-10)12(17(26)22-4)8-25(9-19(15,2)3)18(27)11-5-6-13(20)14(21)7-11/h5-8,17,22,26H,9H2,1-4H3,(H,23,24).
What are the key properties of (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone?
(3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone has a molecular weight of 376.41 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[8-[hydroxy(methylamino)methyl]-3,4,4-trimethyl-2,5-dihydropyrazolo[3,4-d]azepin-6-yl]methanone is sourced from PubChem (CID 145087395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).