N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C19H19ClN4O4 — CID 39946409

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c2c(=O)[nH]n(C)c2n1
InChIInChI=1S/C19H19ClN4O4/c1-10-6-12(15-17(22-10)24(2)23-19(15)26)18(25)21-9-11-7-13(20)16-14(8-11)27-4-3-5-28-16/h6-8H,3-5,9H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyHSVZZLDQQKGGKX-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.31
Rot. Bonds3

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 39946409) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID39946409
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c2c(=O)[nH]n(C)c2n1
InChIInChI=1S/C19H19ClN4O4/c1-10-6-12(15-17(22-10)24(2)23-19(15)26)18(25)21-9-11-7-13(20)16-14(8-11)27-4-3-5-28-16/h6-8H,3-5,9H2,1-2H3,(H,21,25)(H,23,26)
InChIKeyHSVZZLDQQKGGKX-UHFFFAOYSA-N
XLogP2.31
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide with MolForge

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Related Compounds

1,6-dimethyl-N-[(5-methylfuran-2-yl)methyl]-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 166249258
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1H-indole-3-carboxamide
CID 9399062
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 78901929
4-(5-amino-3-methylpyrazol-1-yl)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]benzamide
CID 46974323
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-oxopyrrolidin-1-yl)benzamide
CID 9405788
2-chloro-N-[2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-2-oxoethyl]benzamide
CID 9405474
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[(2,5-dimethylfuran-3-carbonyl)amino]urea
CID 167944055
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 9405597
(5S)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methyl-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
CID 39946394
(E)-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enamide
CID 30203169
4-bromo-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-fluorobenzamide
CID 78867408

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 39946409) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is Cc1cc(C(=O)NCc2cc(Cl)c3c(c2)OCCCO3)c2c(=O)[nH]n(C)c2n1.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is HSVZZLDQQKGGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-10-6-12(15-17(22-10)24(2)23-19(15)26)18(25)21-9-11-7-13(20)16-14(8-11)27-4-3-5-28-16/h6-8H,3-5,9H2,1-2H3,(H,21,25)(H,23,26).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 402.84 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,6-dimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 39946409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).