N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide

C27H27N5O3 — CID 132779939

IUPACN-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)n1
InChIInChI=1S/C27H27N5O3/c1-31-12-10-25(30-31)26(33)29-24-8-3-2-7-22(24)27(34)32-13-14-35-18-19(17-32)15-21-6-4-5-20-9-11-28-16-23(20)21/h2-12,16,19H,13-15,17-18H2,1H3,(H,29,33)
InChIKeyHZDBNCTZYOSFBA-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.55
Rot. Bonds5

About N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide

N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 132779939) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID132779939
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)n1
InChIInChI=1S/C27H27N5O3/c1-31-12-10-25(30-31)26(33)29-24-8-3-2-7-22(24)27(34)32-13-14-35-18-19(17-32)15-21-6-4-5-20-9-11-28-16-23(20)21/h2-12,16,19H,13-15,17-18H2,1H3,(H,29,33)
InChIKeyHZDBNCTZYOSFBA-UHFFFAOYSA-N
XLogP3.55
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide with MolForge

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Related Compounds

(2-anilinophenyl)-[(6S)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124945280
1-methyl-N-[2-[(3S)-3-(quinolin-8-ylmethyl)piperidine-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129460009
N-[1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2-methyl-1-oxopropan-2-yl]benzamide
CID 110148769
1-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-2,2-diphenylpropan-1-one
CID 110149905
[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]-[2-(3-methoxyanilino)-3-pyridinyl]methanone
CID 132779898
1-methyl-N-[2-[4-(quinolin-6-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 110150496
(4-chloro-3-morpholin-4-ylphenyl)-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 132773263
(2-anilinophenyl)-[6-(pyrazolo[1,5-a]pyridin-4-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 110149074
1-methyl-N-[2-[(4S)-4-(quinolin-3-ylmethyl)azepane-1-carbonyl]phenyl]pyrazole-3-carboxamide
CID 129455613
[6-(isoquinolin-5-ylmethyl)-1,4-oxazepan-4-yl]-[3-(pyrimidin-2-ylamino)phenyl]methanone
CID 110149613
[2-(imidazol-1-ylmethyl)phenyl]-[(6R)-6-(isoquinolin-7-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124961368
[(2R)-2-benzyl-4-methylmorpholin-2-yl]-[(6R)-6-(isoquinolin-8-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 124970554

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide (CID 132779939) is N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2ccccc2C(=O)N2CCOCC(Cc3cccc4ccncc34)C2)n1.
What is the InChIKey of N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is HZDBNCTZYOSFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-31-12-10-25(30-31)26(33)29-24-8-3-2-7-22(24)27(34)32-13-14-35-18-19(17-32)15-21-6-4-5-20-9-11-28-16-23(20)21/h2-12,16,19H,13-15,17-18H2,1H3,(H,29,33).
What are the key properties of N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide?
N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-(isoquinolin-8-ylmethyl)-1,4-oxazepane-4-carbonyl]phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 132779939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).